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]+ 233.055676 145.8
[M+Na]+ 255.037618 155.1
[M-H]- 231.041124 151.7
[M+NH4]+ 250.082223 162.0
[M+K]+ 271.011558 154.9
[M+H-H2O]+ 215.045660 139.5
[M+HCOO]- 277.046601 165.2
[M+CH3COO]- 291.062251 159.1
[M+Na-2H]- 253.023066 150.3
[M]+ 232.04785142 148.5
[M]- 232.04894858 148.5
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