CID 28948746

1152543-46-8

Structural Information

Molecular Formula
C11H8N2O4
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(C=NN3)C(=O)O
InChI
InChI=1S/C11H8N2O4/c14-11(15)7-4-12-13-10(7)6-1-2-8-9(3-6)17-5-16-8/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKey
ZQNQBILYGVUVMN-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.055676 146.3
[M+Na]+ 255.037618 155.2
[M-H]- 231.041124 150.8
[M+NH4]+ 250.082223 161.8
[M+K]+ 271.011558 154.1
[M+H-H2O]+ 215.045660 140.2
[M+HCOO]- 277.046601 164.1
[M+CH3COO]- 291.062251 158.9
[M+Na-2H]- 253.023066 150.3
[M]+ 232.04785142 147.2
[M]- 232.04894858 147.2
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.