CID 62384820

1-[(oxan-4-yl)methyl]-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H13N3O3
SMILES
C1COCCC1CN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C9H13N3O3/c13-9(14)8-6-12(11-10-8)5-7-1-3-15-4-2-7/h6-7H,1-5H2,(H,13,14)
InChIKey
ICJXBJRLWMBURR-UHFFFAOYSA-N
Compound name
1-(oxan-4-ylmethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.09569 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.102966 145.6
[M+Na]+ 234.084908 151.5
[M-H]- 210.088414 146.9
[M+NH4]+ 229.129513 159.3
[M+K]+ 250.058848 150.8
[M+H-H2O]+ 194.092950 136.8
[M+HCOO]- 256.093891 161.4
[M+CH3COO]- 270.109541 181.0
[M+Na-2H]- 232.070356 148.8
[M]+ 211.09514142 142.9
[M]- 211.09623858 142.9
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.