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

10
Patents

211.11095 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.118226 150.3
[M+Na]+ 234.100168 161.9
[M-H]- 210.103674 154.8
[M+NH4]+ 229.144773 167.5
[M+K]+ 250.074108 156.5
[M+H-H2O]+ 194.108210 136.4
[M+HCOO]- 256.109151 170.8
[M+CH3COO]- 270.124801 202.7
[M+Na-2H]- 232.085616 152.4
[M]+ 211.11040142 144.8
[M]- 211.11149858 144.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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