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]+ 217.06078 142.6
[M+Na]+ 239.04272 152.5
[M-H]- 215.04622 148.3
[M+NH4]+ 234.08732 159.7
[M+K]+ 255.01666 151.1
[M+H-H2O]+ 199.05076 136.3
[M+HCOO]- 261.05170 162.8
[M+CH3COO]- 275.06735 156.2
[M+Na-2H]- 237.02817 148.1
[M]+ 216.05295 144.5
[M]- 216.05405 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.