PubChemLite - 20064-47-5 (C20H20ClFN6O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)S(=O)(=O)F)C(=O)NC2=CC(=C(C=C2)OCCCC3=C(N=C(N=C3N)N)N)Cl

InChI

InChI=1S/C20H20ClFN6O4S/c21-15-10-12(26-19(29)11-3-1-4-13(9-11)33(22,30)31)6-7-16(15)32-8-2-5-14-17(23)27-20(25)28-18(14)24/h1,3-4,6-7,9-10H,2,5,8H2,(H,26,29)(H6,23,24,25,27,28)

InChIKey

SBPDBWUDZCWVTG-UHFFFAOYSA-N

Compound name

3-[[3-chloro-4-[3-(2,4,6-triaminopyrimidin-5-yl)propoxy]phenyl]carbamoyl]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]+	495.10121	211.2
[M+Na]+	517.08315	218.7
[M-H]-	493.08665	216.4
[M+NH4]+	512.12775	215.0
[M+K]+	533.05709	211.3
[M+H-H2O]+	477.09119	200.5
[M+HCOO]-	539.09213	222.3
[M+CH3COO]-	553.10778	244.9
[M+Na-2H]-	515.06860	211.9
[M]+	494.09338	213.2
[M]-	494.09448	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.10121

211.2

[M+Na]+

517.08315

218.7

[M-H]-

493.08665

216.4

[M+NH4]+

512.12775

215.0

[M+K]+

533.05709

211.3

[M+H-H2O]+

477.09119

200.5

[M+HCOO]-

539.09213

222.3

[M+CH3COO]-

553.10778

244.9

[M+Na-2H]-

515.06860

211.9

[M]+

494.09338

213.2

[M]-

494.09448

213.2

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

20064-47-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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