CID 248907

Methyl 2-cyano-3-methylcrotonate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H9NO2/c1-5(2)6(4-8)7(9)10-3/h1-3H3

InChIKey

UQJYFFMPKAPLJX-UHFFFAOYSA-N

Compound name

methyl 2-cyano-3-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 139.06332 Da
Monoisotopic Mass: 1.5
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]+	140.070596	129.3
[M+Na]+	162.052538	138.1
[M-H]-	138.056044	130.4
[M+NH4]+	157.097143	148.9
[M+K]+	178.026478	138.3
[M+H-H2O]+	122.060580	118.4
[M+HCOO]-	184.061521	147.6
[M+CH3COO]-	198.077171	187.7
[M+Na-2H]-	160.037986	132.3
[M]+	139.06277142	125.4
[M]-	139.06386858	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe