PubChemLite - 4-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylsulfamoyl]benzenesulfonyl fluoride; ethanesulfonic acid (C20H23FN6O5S2)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC=C(C=C2)CCC(=O)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)F)N)N)C

InChI

InChI=1S/C20H23FN6O5S2/c1-20(2)25-18(22)24-19(23)27(20)14-6-3-13(4-7-14)5-12-17(28)26-34(31,32)16-10-8-15(9-11-16)33(21,29)30/h3-4,6-11H,5,12H2,1-2H3,(H,26,28)(H4,22,23,24,25)

InChIKey

OAANORULPKXCGY-UHFFFAOYSA-N

Compound name

4-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylsulfamoyl]benzenesulfonyl fluoride

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	511.12282	213.2
[M+Na]+	533.10476	219.7
[M-H]-	509.10826	215.9
[M+NH4]+	528.14936	216.1
[M+K]+	549.07870	212.4
[M+H-H2O]+	493.11280	203.4
[M+HCOO]-	555.11374	219.2
[M+CH3COO]-	569.12939	242.8
[M+Na-2H]-	531.09021	217.8
[M]+	510.11499	213.5
[M]-	510.11609	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.12282

213.2

[M+Na]+

533.10476

219.7

[M-H]-

509.10826

215.9

[M+NH4]+

528.14936

216.1

[M+K]+

549.07870

212.4

[M+H-H2O]+

493.11280

203.4

[M+HCOO]-

555.11374

219.2

[M+CH3COO]-

569.12939

242.8

[M+Na-2H]-

531.09021

217.8

[M]+

510.11499

213.5

[M]-

510.11609

213.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylsulfamoyl]benzenesulfonyl fluoride; ethanesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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