CID 7730544

Ethyl 2-(5-methyl-1h-1,2,4-triazol-3-yl)acetate

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CCOC(=O)CC1=NNC(=N1)C
InChI
InChI=1S/C7H11N3O2/c1-3-12-7(11)4-6-8-5(2)9-10-6/h3-4H2,1-2H3,(H,8,9,10)
InChIKey
VAONPPCFYKJZBF-UHFFFAOYSA-N
Compound name
ethyl 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

169.08513 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 135.9
[M+Na]+ 192.07435 144.6
[M-H]- 168.07785 134.4
[M+NH4]+ 187.11895 153.6
[M+K]+ 208.04829 143.2
[M+H-H2O]+ 152.08239 128.4
[M+HCOO]- 214.08333 156.1
[M+CH3COO]- 228.09898 175.5
[M+Na-2H]- 190.05980 140.2
[M]+ 169.08458 137.2
[M]- 169.08568 137.2
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