CID 68753735

Ethyl 2-(4-cyano-1h-imidazol-1-yl)acetate

Structural Information

Molecular Formula
C8H9N3O2
SMILES
CCOC(=O)CN1C=C(N=C1)C#N
InChI
InChI=1S/C8H9N3O2/c1-2-13-8(12)5-11-4-7(3-9)10-6-11/h4,6H,2,5H2,1H3
InChIKey
RICHBBLPKXJZLP-UHFFFAOYSA-N
Compound name
ethyl 2-(4-cyanoimidazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

179.06947 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 134.2
[M+Na]+ 202.05869 144.0
[M-H]- 178.06219 134.5
[M+NH4]+ 197.10329 151.1
[M+K]+ 218.03263 142.8
[M+H-H2O]+ 162.06673 119.8
[M+HCOO]- 224.06767 153.0
[M+CH3COO]- 238.08332 191.9
[M+Na-2H]- 200.04414 138.4
[M]+ 179.06892 131.6
[M]- 179.07002 131.6
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