CID 14698603

129488-74-0

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC(C)(C#N)C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C11H11NO2/c1-11(2,7-12)9-5-3-8(4-6-9)10(13)14/h3-6H,1-2H3,(H,13,14)

InChIKey

MAVFXLXXHAMJTB-UHFFFAOYSA-N

Compound name

4-(2-cyanopropan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 189.07898 Da
Monoisotopic Mass: 2.8
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]+	190.08626	142.1
[M+Na]+	212.06820	153.1
[M+NH4]+	207.11280	146.0
[M+K]+	228.04214	145.2
[M-H]-	188.07170	135.4
[M+Na-2H]-	210.05365	145.3
[M]+	189.07843	140.9
[M]-	189.07953	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe