CID 13568520

Ethyl 1-methyl-1h-1,2,4-triazole-5-carboxylate

Structural Information

Molecular Formula
C6H9N3O2
SMILES
CCOC(=O)C1=NC=NN1C
InChI
InChI=1S/C6H9N3O2/c1-3-11-6(10)5-7-4-8-9(5)2/h4H,3H2,1-2H3
InChIKey
DQWLBVQIISNQID-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

155.06947 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.07675 130.3
[M+Na]+ 178.05869 140.0
[M-H]- 154.06219 130.4
[M+NH4]+ 173.10329 149.3
[M+K]+ 194.03263 139.7
[M+H-H2O]+ 138.06673 122.8
[M+HCOO]- 200.06767 152.3
[M+CH3COO]- 214.08332 175.1
[M+Na-2H]- 176.04414 135.7
[M]+ 155.06892 133.2
[M]- 155.07002 133.2
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