CID 58022744

4-(cyclopropylsulfanyl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂S

SMILES

C1CC1SC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C10H10O2S/c11-10(12)7-1-3-8(4-2-7)13-9-5-6-9/h1-4,9H,5-6H2,(H,11,12)

InChIKey

FQFXHZATRHYKCE-UHFFFAOYSA-N

Compound name

4-cyclopropylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 194.04015 Da
Monoisotopic Mass: 3.3
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]+	195.04743	134.0
[M+Na]+	217.02937	143.1
[M-H]-	193.03287	140.5
[M+NH4]+	212.07397	148.5
[M+K]+	233.00331	139.4
[M+H-H2O]+	177.03741	127.8
[M+HCOO]-	239.03835	151.9
[M+CH3COO]-	253.05400	182.6
[M+Na-2H]-	215.01482	137.2
[M]+	194.03960	137.6
[M]-	194.04070	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe