CID 5352024

P-tolyl crotonate

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C/C=C/C(=O)OC1=CC=C(C=C1)C

InChI

InChI=1S/C11H12O2/c1-3-4-11(12)13-10-7-5-9(2)6-8-10/h3-8H,1-2H3/b4-3+

InChIKey

FGJQFRNEXKYBQC-ONEGZZNKSA-N

Compound name

(4-methylphenyl) (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 176.08372 Da
Monoisotopic Mass: 2.9
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]+	177.09100	136.6
[M+Na]+	199.07294	144.7
[M-H]-	175.07644	140.5
[M+NH4]+	194.11754	157.2
[M+K]+	215.04688	142.7
[M+H-H2O]+	159.08098	131.1
[M+HCOO]-	221.08192	160.5
[M+CH3COO]-	235.09757	180.3
[M+Na-2H]-	197.05839	142.0
[M]+	176.08317	138.4
[M]-	176.08427	138.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe