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

literature stripe

Patent stripe

patents stripe