CID 219214

5325-76-8

Structural Information

Molecular Formula

C₁₆H₁₄O₄S₂

SMILES

C1=CC(=CC=C1CC(=O)O)SSC2=CC=C(C=C2)CC(=O)O

InChI

InChI=1S/C16H14O4S2/c17-15(18)9-11-1-5-13(6-2-11)21-22-14-7-3-12(4-8-14)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)

InChIKey

IMLDPTDOTIPGGL-UHFFFAOYSA-N

Compound name

2-[4-[[4-(carboxymethyl)phenyl]disulfanyl]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 334.03336 Da
Monoisotopic Mass: 3.0
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]+	335.04064	172.3
[M+Na]+	357.02258	178.2
[M-H]-	333.02608	175.6
[M+NH4]+	352.06718	184.8
[M+K]+	372.99652	171.7
[M+H-H2O]+	317.03062	165.3
[M+HCOO]-	379.03156	181.4
[M+CH3COO]-	393.04721	201.8
[M+Na-2H]-	355.00803	171.1
[M]+	334.03281	175.2
[M]-	334.03391	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe