CID 16227347

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

Structural Information

Molecular Formula
C12H10N2O4
SMILES
C1COC2=C(O1)C=CC(=C2)C3=C(C=NN3)C(=O)O
InChI
InChI=1S/C12H10N2O4/c15-12(16)8-6-13-14-11(8)7-1-2-9-10(5-7)18-4-3-17-9/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKey
MVEKIIOGRJIBLX-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.06406 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07134 151.3
[M+Na]+ 269.05328 158.9
[M-H]- 245.05678 155.1
[M+NH4]+ 264.09788 164.2
[M+K]+ 285.02722 157.4
[M+H-H2O]+ 229.06132 143.8
[M+HCOO]- 291.06226 166.5
[M+CH3COO]- 305.07791 162.6
[M+Na-2H]- 267.03873 156.5
[M]+ 246.06351 150.2
[M]- 246.06461 150.2
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.