CID 165891188

4-(1h-1,2,3-triazol-1-yl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C8H11N3O3
SMILES
C1COCCC1(C(=O)O)N2C=CN=N2
InChI
InChI=1S/C8H11N3O3/c12-7(13)8(1-5-14-6-2-8)11-4-3-9-10-11/h3-4H,1-2,5-6H2,(H,12,13)
InChIKey
WAUHITBPILTJJC-UHFFFAOYSA-N
Compound name
4-(triazol-1-yl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.08005 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.087326 140.2
[M+Na]+ 220.069268 146.6
[M-H]- 196.072774 141.8
[M+NH4]+ 215.113873 156.3
[M+K]+ 236.043208 146.5
[M+H-H2O]+ 180.077310 132.1
[M+HCOO]- 242.078251 156.5
[M+CH3COO]- 256.093901 176.4
[M+Na-2H]- 218.054716 145.9
[M]+ 197.07950142 137.2
[M]- 197.08059858 137.2
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.