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]+ 248.06659 151.1
[M+Na]+ 270.04853 159.5
[M-H]- 246.05203 154.9
[M+NH4]+ 265.09313 163.2
[M+K]+ 286.02247 158.8
[M+H-H2O]+ 230.05657 142.5
[M+HCOO]- 292.05751 166.7
[M+CH3COO]- 306.07316 162.7
[M+Na-2H]- 268.03398 156.8
[M]+ 247.05876 151.8
[M]- 247.05986 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.