CID 462923

Schembl8376167

Structural Information

Molecular Formula
C16H16N2O5S3
SMILES
CC(C(=O)O)SSC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C16H16N2O5S3/c1-10(16(20)21)24-25-14-5-3-2-4-13(14)15(19)18-11-6-8-12(9-7-11)26(17,22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKey
BZHLQRVJOXSEKT-UHFFFAOYSA-N
Compound name
2-[[2-[(4-sulfamoylphenyl)carbamoyl]phenyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

412.02213 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.02941 189.9
[M+Na]+ 435.01135 193.2
[M-H]- 411.01485 191.8
[M+NH4]+ 430.05595 197.8
[M+K]+ 450.98529 185.2
[M+H-H2O]+ 395.01939 181.8
[M+HCOO]- 457.02033 193.1
[M+CH3COO]- 471.03598 219.8
[M+Na-2H]- 432.99680 190.5
[M]+ 412.02158 189.7
[M]- 412.02268 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe