CID 19778899

Methyl 1-methyl-1h-[1,2,4]triazole-3-carboxylate

Structural Information

Molecular Formula
C5H7N3O2
SMILES
CN1C=NC(=N1)C(=O)OC
InChI
InChI=1S/C5H7N3O2/c1-8-3-6-4(7-8)5(9)10-2/h3H,1-2H3
InChIKey
NKPPQSVPTZHGMA-UHFFFAOYSA-N
Compound name
methyl 1-methyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

141.05383 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06111 125.7
[M+Na]+ 164.04305 135.8
[M-H]- 140.04655 126.0
[M+NH4]+ 159.08765 145.3
[M+K]+ 180.01699 135.8
[M+H-H2O]+ 124.05109 118.4
[M+HCOO]- 186.05203 148.1
[M+CH3COO]- 200.06768 172.1
[M+Na-2H]- 162.02850 131.6
[M]+ 141.05328 128.3
[M]- 141.05438 128.3
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