CID 54053451

Ethyl 2-(4-cyano-1h-1,2,3-triazol-1-yl)acetate

Structural Information

Molecular Formula
C7H8N4O2
SMILES
CCOC(=O)CN1C=C(N=N1)C#N
InChI
InChI=1S/C7H8N4O2/c1-2-13-7(12)5-11-4-6(3-8)9-10-11/h4H,2,5H2,1H3
InChIKey
LUOFZRBNQXEGJH-UHFFFAOYSA-N
Compound name
ethyl 2-(4-cyanotriazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

180.06473 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.072006 131.9
[M+Na]+ 203.053948 141.7
[M-H]- 179.057454 130.8
[M+NH4]+ 198.098553 147.3
[M+K]+ 219.027888 141.0
[M+H-H2O]+ 163.061990 116.6
[M+HCOO]- 225.062931 149.7
[M+CH3COO]- 239.078581 191.7
[M+Na-2H]- 201.039396 136.6
[M]+ 180.06418142 129.3
[M]- 180.06527858 129.3
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