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]+ 233.05568 146.3
[M+Na]+ 255.03762 155.2
[M-H]- 231.04112 150.8
[M+NH4]+ 250.08222 161.8
[M+K]+ 271.01156 154.1
[M+H-H2O]+ 215.04566 140.2
[M+HCOO]- 277.04660 164.1
[M+CH3COO]- 291.06225 158.9
[M+Na-2H]- 253.02307 150.3
[M]+ 232.04785 147.2
[M]- 232.04895 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.