CID 46916122

3,4-disulfanylbenzoic acid

Structural Information

Molecular Formula

C₇H₆O₂S₂

SMILES

C1=CC(=C(C=C1C(=O)O)S)S

InChI

InChI=1S/C7H6O2S2/c8-7(9)4-1-2-5(10)6(11)3-4/h1-3,10-11H,(H,8,9)

InChIKey

PUMLYCMXOUJUDM-UHFFFAOYSA-N

Compound name

3,4-bis(sulfanyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 185.98093 Da
Monoisotopic Mass: 1.7
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]+	186.98821	132.2
[M+Na]+	208.97015	141.5
[M-H]-	184.97365	135.1
[M+NH4]+	204.01475	152.2
[M+K]+	224.94409	137.4
[M+H-H2O]+	168.97819	127.2
[M+HCOO]-	230.97913	144.2
[M+CH3COO]-	244.99478	177.8
[M+Na-2H]-	206.95560	133.0
[M]+	185.98038	134.7
[M]-	185.98148	134.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe