CID 165944425

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

Structural Information

Molecular Formula
C9H13N3O3
SMILES
C1CC(COC1)CN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C9H13N3O3/c13-9(14)8-5-12(11-10-8)4-7-2-1-3-15-6-7/h5,7H,1-4,6H2,(H,13,14)
InChIKey
PVOWDUQMWQZHRJ-UHFFFAOYSA-N
Compound name
1-(oxan-3-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]+ 212.10297 145.6
[M+Na]+ 234.08491 151.5
[M-H]- 210.08841 146.9
[M+NH4]+ 229.12951 159.3
[M+K]+ 250.05885 150.8
[M+H-H2O]+ 194.09295 136.8
[M+HCOO]- 256.09389 161.4
[M+CH3COO]- 270.10954 181.0
[M+Na-2H]- 232.07036 148.8
[M]+ 211.09514 142.9
[M]- 211.09624 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.