CID 28974020

1152534-49-0

Structural Information

Molecular Formula
C11H8N2O4
SMILES
C1OC2=C(O1)C=C(C=C2)N3C=CC(=N3)C(=O)O
InChI
InChI=1S/C11H8N2O4/c14-11(15)8-3-4-13(12-8)7-1-2-9-10(5-7)17-6-16-9/h1-5H,6H2,(H,14,15)
InChIKey
PGMYTTOFNMTJKT-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

232.0484 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.05568 146.7
[M+Na]+ 255.03762 158.6
[M+NH4]+ 250.08222 153.6
[M+K]+ 271.01156 158.9
[M-H]- 231.04112 150.2
[M+Na-2H]- 253.02307 150.7
[M]+ 232.04785 149.2
[M]- 232.04895 149.2
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

patents stripe