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

133
Patents

141.05383 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.061106 125.7
[M+Na]+ 164.043048 135.8
[M-H]- 140.046554 126.0
[M+NH4]+ 159.087653 145.3
[M+K]+ 180.016988 135.8
[M+H-H2O]+ 124.051090 118.4
[M+HCOO]- 186.052031 148.1
[M+CH3COO]- 200.067681 172.1
[M+Na-2H]- 162.028496 131.6
[M]+ 141.05328142 128.3
[M]- 141.05437858 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