CID 2760067

728918-92-1

Structural Information

Molecular Formula

C₁₄H₁₂O₂S

SMILES

CSC1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C14H12O2S/c1-17-13-7-5-10(6-8-13)11-3-2-4-12(9-11)14(15)16/h2-9H,1H3,(H,15,16)

InChIKey

BJBNXCLQJHPZDB-UHFFFAOYSA-N

Compound name

3-(4-methylsulfanylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 244.0558 Da
Monoisotopic Mass: 3.6
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]+	245.06308	152.1
[M+Na]+	267.04502	160.3
[M-H]-	243.04852	158.0
[M+NH4]+	262.08962	169.4
[M+K]+	283.01896	155.5
[M+H-H2O]+	227.05306	145.5
[M+HCOO]-	289.05400	169.5
[M+CH3COO]-	303.06965	189.6
[M+Na-2H]-	265.03047	154.3
[M]+	244.05525	153.9
[M]-	244.05635	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe