CID 5325262

5-amino-1-benzyl-1h-pyrrole-3-carbonitrile

Structural Information

Molecular Formula
C12H11N3
SMILES
C1=CC=C(C=C1)CN2C=C(C=C2N)C#N
InChI
InChI=1S/C12H11N3/c13-7-11-6-12(14)15(9-11)8-10-4-2-1-3-5-10/h1-6,9H,8,14H2
InChIKey
ZUOZGUFYGQOOHF-UHFFFAOYSA-N
Compound name
5-amino-1-benzylpyrrole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

197.09529 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.10257 146.2
[M+Na]+ 220.08451 156.6
[M-H]- 196.08801 150.0
[M+NH4]+ 215.12911 163.2
[M+K]+ 236.05845 151.2
[M+H-H2O]+ 180.09255 131.8
[M+HCOO]- 242.09349 167.0
[M+CH3COO]- 256.10914 157.6
[M+Na-2H]- 218.06996 150.0
[M]+ 197.09474 139.6
[M]- 197.09584 139.6
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