CID 826770

4919-48-6

Structural Information

Molecular Formula

C₁₄H₁₀O₄S

SMILES

C1=CC(=CC=C1C(=O)O)SC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C14H10O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)

InChIKey

FJXIPWRKSXGKSY-UHFFFAOYSA-N

Compound name

4-(4-carboxyphenyl)sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 946
Patents: 274.02997 Da
Monoisotopic Mass: 4.1
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]+	275.037246	158.3
[M+Na]+	297.019188	165.5
[M-H]-	273.022694	162.8
[M+NH4]+	292.063793	173.2
[M+K]+	312.993128	161.0
[M+H-H2O]+	257.027230	151.6
[M+HCOO]-	319.028171	173.7
[M+CH3COO]-	333.043821	191.5
[M+Na-2H]-	295.004636	159.2
[M]+	274.02942142	159.8
[M]-	274.03051858	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe