CID 8027336

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-pyrazole-4-carbaldehyde

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]+ 231.07642 147.8
[M+Na]+ 253.05836 156.5
[M-H]- 229.06186 152.8
[M+NH4]+ 248.10296 162.3
[M+K]+ 269.03230 154.6
[M+H-H2O]+ 213.06640 140.1
[M+HCOO]- 275.06734 165.4
[M+CH3COO]- 289.08299 160.2
[M+Na-2H]- 251.04381 154.5
[M]+ 230.06859 147.7
[M]- 230.06969 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.