CID 19417752

2-(1-methyl-1h-imidazol-4-yl)acetonitrile

Structural Information

Molecular Formula
C6H7N3
SMILES
CN1C=C(N=C1)CC#N
InChI
InChI=1S/C6H7N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2H2,1H3
InChIKey
AKRPAXQMAVWPSU-UHFFFAOYSA-N
Compound name
2-(1-methylimidazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

121.063995 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.071271 120.1
[M+Na]+ 144.053213 130.9
[M-H]- 120.056719 120.6
[M+NH4]+ 139.097818 139.3
[M+K]+ 160.027153 129.3
[M+H-H2O]+ 104.061255 106.3
[M+HCOO]- 166.062196 139.9
[M+CH3COO]- 180.077846 183.6
[M+Na-2H]- 142.038661 126.5
[M]+ 121.06344642 115.7
[M]- 121.06454358 115.7
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