PubChemLite - 24892-25-9 (C19H22ClFN6O5S2)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCCNS(=O)(=O)C3=CC(=CC=C3)S(=O)(=O)F)Cl)N)N)C

InChI

InChI=1S/C19H22ClFN6O5S2/c1-19(2)26-17(22)25-18(23)27(19)12-6-7-16(15(20)10-12)32-9-8-24-34(30,31)14-5-3-4-13(11-14)33(21,28)29/h3-7,10-11,24H,8-9H2,1-2H3,(H4,22,23,25,26)

InChIKey

CDUWDBMXVSCYHD-UHFFFAOYSA-N

Compound name

3-[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]ethylsulfamoyl]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]+	533.08382	214.0
[M+Na]+	555.06576	221.9
[M-H]-	531.06926	217.3
[M+NH4]+	550.11036	217.4
[M+K]+	571.03970	214.1
[M+H-H2O]+	515.07380	205.0
[M+HCOO]-	577.07474	216.8
[M+CH3COO]-	591.09039	244.9
[M+Na-2H]-	553.05121	218.9
[M]+	532.07599	217.7
[M]-	532.07709	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.08382

214.0

[M+Na]+

555.06576

221.9

[M-H]-

531.06926

217.3

[M+NH4]+

550.11036

217.4

[M+K]+

571.03970

214.1

[M+H-H2O]+

515.07380

205.0

[M+HCOO]-

577.07474

216.8

[M+CH3COO]-

591.09039

244.9

[M+Na-2H]-

553.05121

218.9

[M]+

532.07599

217.7

[M]-

532.07709

217.7

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

24892-25-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe