CID 82111799

3-cyclopropanecarbonylbenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

C1CC1C(=O)C2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C11H10O3/c12-10(7-4-5-7)8-2-1-3-9(6-8)11(13)14/h1-3,6-7H,4-5H2,(H,13,14)

InChIKey

SOSVRSIEZKEXHF-UHFFFAOYSA-N

Compound name

3-(cyclopropanecarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 190.06299 Da
Monoisotopic Mass: 2.0
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]+	191.070266	136.6
[M+Na]+	213.052208	145.5
[M-H]-	189.055714	143.2
[M+NH4]+	208.096813	150.6
[M+K]+	229.026148	142.5
[M+H-H2O]+	173.060250	130.5
[M+HCOO]-	235.061191	158.7
[M+CH3COO]-	249.076841	183.8
[M+Na-2H]-	211.037656	141.0
[M]+	190.06244142	138.7
[M]-	190.06353858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe