CID 119067

13312-78-2

Structural Information

Molecular Formula
C11H13NO3S2
SMILES
C1=CC=C(C(=C1)C(=O)NCC(CS)S)C(=O)O
InChI
InChI=1S/C11H13NO3S2/c13-10(12-5-7(17)6-16)8-3-1-2-4-9(8)11(14)15/h1-4,7,16-17H,5-6H2,(H,12,13)(H,14,15)
InChIKey
RBQLFMWAHVCZID-UHFFFAOYSA-N
Compound name
2-[2,3-bis(sulfanyl)propylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

37
Patents

271.0337 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.04098 157.6
[M+Na]+ 294.02292 162.7
[M-H]- 270.02642 159.0
[M+NH4]+ 289.06752 173.0
[M+K]+ 309.99686 158.3
[M+H-H2O]+ 254.03096 151.0
[M+HCOO]- 316.03190 167.4
[M+CH3COO]- 330.04755 195.5
[M+Na-2H]- 292.00837 156.1
[M]+ 271.03315 159.6
[M]- 271.03425 159.6
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