CID 255397

Ethyl 4h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C5H7N3O2
SMILES
CCOC(=O)C1=NC=NN1
InChI
InChI=1S/C5H7N3O2/c1-2-10-5(9)4-6-3-7-8-4/h3H,2H2,1H3,(H,6,7,8)
InChIKey
DHZYWCBUDKTLGD-UHFFFAOYSA-N
Compound name
ethyl 1H-1,2,4-triazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

254
Patents

141.05383 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06111 127.0
[M+Na]+ 164.04305 135.6
[M-H]- 140.04655 125.4
[M+NH4]+ 159.08765 145.4
[M+K]+ 180.01699 134.7
[M+H-H2O]+ 124.05109 119.5
[M+HCOO]- 186.05203 147.8
[M+CH3COO]- 200.06768 168.3
[M+Na-2H]- 162.02850 133.0
[M]+ 141.05328 127.2
[M]- 141.05438 127.2
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