CID 2763308

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

Structural Information

Molecular Formula
C14H15N3
SMILES
CC1=C(N(C(=C1C#N)N)CC2=CC=CC=C2)C
InChI
InChI=1S/C14H15N3/c1-10-11(2)17(14(16)13(10)8-15)9-12-6-4-3-5-7-12/h3-7H,9,16H2,1-2H3
InChIKey
RJDOFGRDZKVLTM-UHFFFAOYSA-N
Compound name
2-amino-1-benzyl-4,5-dimethylpyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

225.1266 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.13388 154.3
[M+Na]+ 248.11582 165.5
[M-H]- 224.11932 158.6
[M+NH4]+ 243.16042 170.9
[M+K]+ 264.08976 159.9
[M+H-H2O]+ 208.12386 140.1
[M+HCOO]- 270.12480 174.5
[M+CH3COO]- 284.14045 205.4
[M+Na-2H]- 246.10127 155.8
[M]+ 225.12605 149.1
[M]- 225.12715 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.