CID 5355435

Nsc36176

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC/C(=C/C1=CC=CC=C1)/C(=O)O

InChI

InChI=1S/C11H12O2/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/b10-8-

InChIKey

RUETZBUVTWCCIZ-NTMALXAHSA-N

Compound name

(2Z)-2-benzylidenebutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 176.08372 Da
Monoisotopic Mass: 2.7
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]+	177.090996	138.3
[M+Na]+	199.072938	144.6
[M-H]-	175.076444	140.4
[M+NH4]+	194.117543	157.6
[M+K]+	215.046878	142.1
[M+H-H2O]+	159.080980	132.8
[M+HCOO]-	221.081921	159.7
[M+CH3COO]-	235.097571	178.0
[M+Na-2H]-	197.058386	142.5
[M]+	176.08317142	137.2
[M]-	176.08426858	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe