CID 13861125

3-(1-methyl-1h-imidazol-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C7H7N3O
SMILES
CN1C=CN=C1C(=O)CC#N
InChI
InChI=1S/C7H7N3O/c1-10-5-4-9-7(10)6(11)2-3-8/h4-5H,2H2,1H3
InChIKey
AFFSAWQIHUVQLU-UHFFFAOYSA-N
Compound name
3-(1-methylimidazol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

149.05891 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.06619 127.8
[M+Na]+ 172.04813 138.2
[M-H]- 148.05163 128.3
[M+NH4]+ 167.09273 145.8
[M+K]+ 188.02207 136.6
[M+H-H2O]+ 132.05617 113.8
[M+HCOO]- 194.05711 146.8
[M+CH3COO]- 208.07276 188.0
[M+Na-2H]- 170.03358 132.5
[M]+ 149.05836 123.7
[M]- 149.05946 123.7
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

patents stripe