CID 63356234

Ethyl 1,3-dimethyl-1h-1,2,4-triazole-5-carboxylate

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CCOC(=O)C1=NC(=NN1C)C
InChI
InChI=1S/C7H11N3O2/c1-4-12-7(11)6-8-5(2)9-10(6)3/h4H2,1-3H3
InChIKey
VCYYMPFMOTUVNW-UHFFFAOYSA-N
Compound name
ethyl 2,5-dimethyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.08513 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 134.5
[M+Na]+ 192.07435 144.7
[M-H]- 168.07785 134.9
[M+NH4]+ 187.11895 153.3
[M+K]+ 208.04829 144.1
[M+H-H2O]+ 152.08239 127.2
[M+HCOO]- 214.08333 156.2
[M+CH3COO]- 228.09898 179.3
[M+Na-2H]- 190.05980 138.7
[M]+ 169.08458 138.2
[M]- 169.08568 138.2
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

No patent data available for this compound.