CID 402928

Nsc717341

Structural Information

Molecular Formula
C19H21ClN2O5S2
SMILES
C1=CC=C(C(=C1)C(=O)NCC2=CC=C(C=C2)S(=O)(=O)N)SC(=O)OCCCCCl
InChI
InChI=1S/C19H21ClN2O5S2/c20-11-3-4-12-27-19(24)28-17-6-2-1-5-16(17)18(23)22-13-14-7-9-15(10-8-14)29(21,25)26/h1-2,5-10H,3-4,11-13H2,(H,22,23)(H2,21,25,26)
InChIKey
VKCPMALADQTMOA-UHFFFAOYSA-N
Compound name
4-chlorobutyl [2-[(4-sulfamoylphenyl)methylcarbamoyl]phenyl]sulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

456.05804 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06532 201.6
[M+Na]+ 479.04726 206.1
[M-H]- 455.05076 206.5
[M+NH4]+ 474.09186 210.4
[M+K]+ 495.02120 198.9
[M+H-H2O]+ 439.05530 194.1
[M+HCOO]- 501.05624 208.5
[M+CH3COO]- 515.07189 227.4
[M+Na-2H]- 477.03271 201.7
[M]+ 456.05749 207.8
[M]- 456.05859 207.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.