CID 84024230

2408970-17-0

Structural Information

Molecular Formula
C8H11N3O3
SMILES
C1COCCC1(C2=NC=NN2)C(=O)O
InChI
InChI=1S/C8H11N3O3/c12-7(13)8(1-3-14-4-2-8)6-9-5-10-11-6/h5H,1-4H2,(H,12,13)(H,9,10,11)
InChIKey
PKFYSUNLFNBHPA-UHFFFAOYSA-N
Compound name
4-(1H-1,2,4-triazol-5-yl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.08005 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08733 141.1
[M+Na]+ 220.06927 147.1
[M-H]- 196.07277 141.3
[M+NH4]+ 215.11387 156.5
[M+K]+ 236.04321 146.1
[M+H-H2O]+ 180.07731 133.2
[M+HCOO]- 242.07825 155.9
[M+CH3COO]- 256.09390 174.0
[M+Na-2H]- 218.05472 146.3
[M]+ 197.07950 136.3
[M]- 197.08060 136.3
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.