CID 63937309

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

Structural Information

Molecular Formula
C8H11N3O3
SMILES
C1COCCC1N2C=C(N=N2)C(=O)O
InChI
InChI=1S/C8H11N3O3/c12-8(13)7-5-11(10-9-7)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,12,13)
InChIKey
MPYZRKCEEZCDNY-UHFFFAOYSA-N
Compound name
1-(oxan-4-yl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.08005 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.08733 141.1
[M+Na]+ 220.06927 147.4
[M-H]- 196.07277 142.6
[M+NH4]+ 215.11387 155.4
[M+K]+ 236.04321 146.9
[M+H-H2O]+ 180.07731 132.5
[M+HCOO]- 242.07825 157.2
[M+CH3COO]- 256.09390 178.0
[M+Na-2H]- 218.05472 144.8
[M]+ 197.07950 138.1
[M]- 197.08060 138.1
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

patents stripe