CID 7144649

1046461-90-8

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(C=NN3)C=O
InChI
InChI=1S/C11H8N2O3/c14-5-8-4-12-13-11(8)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2,(H,12,13)
InChIKey
KNGSJLHOXNAMTI-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.0535 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.060776 142.6
[M+Na]+ 239.042718 152.5
[M-H]- 215.046224 148.3
[M+NH4]+ 234.087323 159.7
[M+K]+ 255.016658 151.1
[M+H-H2O]+ 199.050760 136.3
[M+HCOO]- 261.051701 162.8
[M+CH3COO]- 275.067351 156.2
[M+Na-2H]- 237.028166 148.1
[M]+ 216.05295142 144.5
[M]- 216.05404858 144.5
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

No patent data available for this compound.