CID 63381557

Ethyl 5-(hydroxymethyl)-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C6H9N3O3
SMILES
CCOC(=O)C1=NNC(=N1)CO
InChI
InChI=1S/C6H9N3O3/c1-2-12-6(11)5-7-4(3-10)8-9-5/h10H,2-3H2,1H3,(H,7,8,9)
InChIKey
NTZLFUNKQLLFRM-UHFFFAOYSA-N
Compound name
ethyl 5-(hydroxymethyl)-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

171.06439 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.07167 134.8
[M+Na]+ 194.05361 143.3
[M-H]- 170.05711 132.1
[M+NH4]+ 189.09821 151.5
[M+K]+ 210.02755 141.7
[M+H-H2O]+ 154.06165 127.5
[M+HCOO]- 216.06259 153.9
[M+CH3COO]- 230.07824 172.0
[M+Na-2H]- 192.03906 139.1
[M]+ 171.06384 135.3
[M]- 171.06494 135.3
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