CID 55184919

Ethyl 5-[hydroxy(phenyl)methyl]-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CCOC(=O)C1=NNC(=N1)C(C2=CC=CC=C2)O
InChI
InChI=1S/C12H13N3O3/c1-2-18-12(17)11-13-10(14-15-11)9(16)8-6-4-3-5-7-8/h3-7,9,16H,2H2,1H3,(H,13,14,15)
InChIKey
VNEPAABHYGJRHF-UHFFFAOYSA-N
Compound name
ethyl 5-[hydroxy(phenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 154.6
[M+Na]+ 270.08491 161.5
[M-H]- 246.08841 155.0
[M+NH4]+ 265.12951 167.8
[M+K]+ 286.05885 158.2
[M+H-H2O]+ 230.09295 145.8
[M+HCOO]- 292.09389 172.3
[M+CH3COO]- 306.10954 186.6
[M+Na-2H]- 268.07036 157.2
[M]+ 247.09514 154.2
[M]- 247.09624 154.2
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

No patent data available for this compound.