CID 6002761

59434-99-0

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

CC1=CNC(=C1C)/C=C(\C#N)/C(=O)OC

InChI

InChI=1S/C11H12N2O2/c1-7-6-13-10(8(7)2)4-9(5-12)11(14)15-3/h4,6,13H,1-3H3/b9-4+

InChIKey

LQJYZFQAQTXZEZ-RUDMXATFSA-N

Compound name

methyl (E)-2-cyano-3-(3,4-dimethyl-1H-pyrrol-2-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.08987 Da
Monoisotopic Mass: 1.7
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]+	205.097146	147.3
[M+Na]+	227.079088	156.9
[M-H]-	203.082594	148.2
[M+NH4]+	222.123693	164.3
[M+K]+	243.053028	153.8
[M+H-H2O]+	187.087130	134.4
[M+HCOO]-	249.088071	164.5
[M+CH3COO]-	263.103721	195.6
[M+Na-2H]-	225.064536	147.7
[M]+	204.08932142	142.7
[M]-	204.09041858	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.