CID 308480

1155-51-7

Structural Information

Molecular Formula

C₁₄H₁₀O₄S₂

SMILES

C1=CC(=CC=C1C(=O)O)SSC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H10O4S2/c15-13(16)9-1-5-11(6-2-9)19-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)

InChIKey

GAMSSMZJKUMFEY-UHFFFAOYSA-N

Compound name

4-[(4-carboxyphenyl)disulfanyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 622
Patents: 306.00204 Da
Monoisotopic Mass: 3.1
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]+	307.00932	164.0
[M+Na]+	328.99126	170.8
[M-H]-	304.99476	167.7
[M+NH4]+	324.03586	177.6
[M+K]+	344.96520	164.7
[M+H-H2O]+	288.99930	157.4
[M+HCOO]-	351.00024	173.7
[M+CH3COO]-	365.01589	196.0
[M+Na-2H]-	326.97671	163.7
[M]+	306.00149	166.2
[M]-	306.00259	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe