CID 165891188

En300-1072502

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]+ 198.08733 140.2
[M+Na]+ 220.06927 146.6
[M-H]- 196.07277 141.8
[M+NH4]+ 215.11387 156.3
[M+K]+ 236.04321 146.5
[M+H-H2O]+ 180.07731 132.1
[M+HCOO]- 242.07825 156.5
[M+CH3COO]- 256.09390 176.4
[M+Na-2H]- 218.05472 145.9
[M]+ 197.07950 137.2
[M]- 197.08060 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.