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: 36
Patents: 271.0337 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

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]+	272.04098	157.4
[M+Na]+	294.02292	165.4
[M+NH4]+	289.06752	164.1
[M+K]+	309.99686	158.1
[M-H]-	270.02642	158.0
[M+Na-2H]-	292.00837	160.4
[M]+	271.03315	159.3
[M]-	271.03425	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe