CID 2760068

728918-90-9

Structural Information

Molecular Formula

C₁₄H₁₂O₂S

SMILES

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

InChI

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

InChIKey

BXTOMBLVPMYFNH-UHFFFAOYSA-N

Compound name

4-(4-methylsulfanylphenyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 244.0558 Da
Monoisotopic Mass: 4.4
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	152.6
[M+Na]+	267.04502	166.9
[M+NH4]+	262.08962	161.7
[M+K]+	283.01896	157.6
[M-H]-	243.04852	157.1
[M+Na-2H]-	265.03047	161.2
[M]+	244.05525	156.5
[M]-	244.05635	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe