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]+ 247.071336 151.3
[M+Na]+ 269.053278 158.9
[M-H]- 245.056784 155.1
[M+NH4]+ 264.097883 164.2
[M+K]+ 285.027218 157.4
[M+H-H2O]+ 229.061320 143.8
[M+HCOO]- 291.062261 166.5
[M+CH3COO]- 305.077911 162.6
[M+Na-2H]- 267.038726 156.5
[M]+ 246.06351142 150.2
[M]- 246.06460858 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.