PubChemLite - 81514-37-6 (C19H25ClN4O6S2)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CCNS(=O)(=O)C2=C(C=C(C(=C2)Cl)N)OC

InChI

InChI=1S/C19H25ClN4O6S2/c1-3-9-22-19(25)24-31(26,27)14-6-4-13(5-7-14)8-10-23-32(28,29)18-11-15(20)16(21)12-17(18)30-2/h4-7,11-12,23H,3,8-10,21H2,1-2H3,(H2,22,24,25)

InChIKey

NDCREPVOUOYDRV-UHFFFAOYSA-N

Compound name

1-[4-[2-[(4-amino-5-chloro-2-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-propylurea

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]+	505.09768	211.5
[M+Na]+	527.07962	215.3
[M-H]-	503.08312	216.3
[M+NH4]+	522.12422	217.6
[M+K]+	543.05356	208.7
[M+H-H2O]+	487.08766	203.4
[M+HCOO]-	549.08860	219.6
[M+CH3COO]-	563.10425	242.5
[M+Na-2H]-	525.06507	214.8
[M]+	504.08985	217.3
[M]-	504.09095	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.09768

211.5

[M+Na]+

527.07962

215.3

[M-H]-

503.08312

216.3

[M+NH4]+

522.12422

217.6

[M+K]+

543.05356

208.7

[M+H-H2O]+

487.08766

203.4

[M+HCOO]-

549.08860

219.6

[M+CH3COO]-

563.10425

242.5

[M+Na-2H]-

525.06507

214.8

[M]+

504.08985

217.3

[M]-

504.09095

217.3

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

81514-37-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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