CID 817477

21125-22-4

Structural Information

Molecular Formula
C12H11N3
SMILES
C1=CC=C(C=C1)CN2C=CN=C2CC#N
InChI
InChI=1S/C12H11N3/c13-7-6-12-14-8-9-15(12)10-11-4-2-1-3-5-11/h1-5,8-9H,6,10H2
InChIKey
BMZHQSYXCWLVBE-UHFFFAOYSA-N
Compound name
2-(1-benzylimidazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

197.09529 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.10257 142.7
[M+Na]+ 220.08451 152.8
[M-H]- 196.08801 145.0
[M+NH4]+ 215.12911 158.6
[M+K]+ 236.05845 147.7
[M+H-H2O]+ 180.09255 127.1
[M+HCOO]- 242.09349 161.8
[M+CH3COO]- 256.10914 153.9
[M+Na-2H]- 218.06996 147.8
[M]+ 197.09474 137.7
[M]- 197.09584 137.7
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