CID 8027336

1006482-46-7

Structural Information

Molecular Formula
C12H10N2O3
SMILES
C1COC2=C(O1)C=CC(=C2)C3=C(C=NN3)C=O
InChI
InChI=1S/C12H10N2O3/c15-7-9-6-13-14-12(9)8-1-2-10-11(5-8)17-4-3-16-10/h1-2,5-7H,3-4H2,(H,13,14)
InChIKey
WHHUOCWLINQUEL-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.06914 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 147.8
[M+Na]+ 253.058358 156.5
[M-H]- 229.061864 152.8
[M+NH4]+ 248.102963 162.3
[M+K]+ 269.032298 154.6
[M+H-H2O]+ 213.066400 140.1
[M+HCOO]- 275.067341 165.4
[M+CH3COO]- 289.082991 160.2
[M+Na-2H]- 251.043806 154.5
[M]+ 230.06859142 147.7
[M]- 230.06968858 147.7
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.