CID 28819392

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9N3O4
SMILES
C1COC2=C(O1)C=CC(=C2)N3C=C(N=N3)C(=O)O
InChI
InChI=1S/C11H9N3O4/c15-11(16)8-6-14(13-12-8)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4H2,(H,15,16)
InChIKey
XZUIHMANNVXSEJ-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.05931 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.066586 151.1
[M+Na]+ 270.048528 159.5
[M-H]- 246.052034 154.9
[M+NH4]+ 265.093133 163.2
[M+K]+ 286.022468 158.8
[M+H-H2O]+ 230.056570 142.5
[M+HCOO]- 292.057511 166.7
[M+CH3COO]- 306.073161 162.7
[M+Na-2H]- 268.033976 156.8
[M]+ 247.05876142 151.8
[M]- 247.05985858 151.8
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.