CID 13012172

2-amino-4,5-dimethyl-1-phenyl-1h-pyrrole-3-carbonitrile

Structural Information

Molecular Formula

C₁₃H₁₃N₃

SMILES

CC1=C(N(C(=C1C#N)N)C2=CC=CC=C2)C

InChI

InChI=1S/C13H13N3/c1-9-10(2)16(13(15)12(9)8-14)11-6-4-3-5-7-11/h3-7H,15H2,1-2H3

InChIKey

FGDJNHMAJYGPOM-UHFFFAOYSA-N

Compound name

2-amino-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 211.11095 Da
Monoisotopic Mass: 3.0
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]+	212.11823	148.9
[M+Na]+	234.10017	161.7
[M+NH4]+	229.14477	153.9
[M+K]+	250.07411	153.3
[M-H]-	210.10367	145.6
[M+Na-2H]-	232.08562	153.7
[M]+	211.11040	149.0
[M]-	211.11150	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe