CID 62059278

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

Structural Information

Molecular Formula
C8H11N3O3
SMILES
C1COCC1CN2C=C(N=N2)C(=O)O
InChI
InChI=1S/C8H11N3O3/c12-8(13)7-4-11(10-9-7)3-6-1-2-14-5-6/h4,6H,1-3,5H2,(H,12,13)
InChIKey
XYHRNKMEKLECCT-UHFFFAOYSA-N
Compound name
1-(oxolan-3-ylmethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.08005 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08733 140.6
[M+Na]+ 220.06927 147.7
[M-H]- 196.07277 142.7
[M+NH4]+ 215.11387 156.8
[M+K]+ 236.04321 147.6
[M+H-H2O]+ 180.07731 132.7
[M+HCOO]- 242.07825 159.0
[M+CH3COO]- 256.09390 178.0
[M+Na-2H]- 218.05472 142.7
[M]+ 197.07950 139.8
[M]- 197.08060 139.8
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.