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

1
Patents

149.05891 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.066186 127.8
[M+Na]+ 172.048128 138.2
[M-H]- 148.051634 128.3
[M+NH4]+ 167.092733 145.8
[M+K]+ 188.022068 136.6
[M+H-H2O]+ 132.056170 113.8
[M+HCOO]- 194.057111 146.8
[M+CH3COO]- 208.072761 188.0
[M+Na-2H]- 170.033576 132.5
[M]+ 149.05836142 123.7
[M]- 149.05945858 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