CID 2063448

3-methylcinnamic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC1=CC(=CC=C1)/C=C/C(=O)O

InChI

InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+

InChIKey

JZINNAKNHHQBOS-AATRIKPKSA-N

Compound name

(E)-3-(3-methylphenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 590
Patents: 162.06808 Da
Monoisotopic Mass: 2.5
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]+	163.075356	132.6
[M+Na]+	185.057298	140.5
[M-H]-	161.060804	135.2
[M+NH4]+	180.101903	152.9
[M+K]+	201.031238	137.8
[M+H-H2O]+	145.065340	127.4
[M+HCOO]-	207.066281	155.3
[M+CH3COO]-	221.081931	175.2
[M+Na-2H]-	183.042746	138.0
[M]+	162.06753142	132.2
[M]-	162.06862858	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe