CID 63382088

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

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CCOC(=O)C1=NN(C(=N1)C)C
InChI
InChI=1S/C7H11N3O2/c1-4-12-7(11)6-8-5(2)10(3)9-6/h4H2,1-3H3
InChIKey
MZMKZKULUDWQKT-UHFFFAOYSA-N
Compound name
ethyl 1,5-dimethyl-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

patents stripe