CID 977138

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

Structural Information

Molecular Formula
C18H14N2O3
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NN(C=C3C=O)C4=CC=CC=C4
InChI
InChI=1S/C18H14N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-12H,8-9H2
InChIKey
HCMYNNSDZGWJRF-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

306.10043 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10771 169.6
[M+Na]+ 329.08965 178.2
[M-H]- 305.09315 178.9
[M+NH4]+ 324.13425 181.2
[M+K]+ 345.06359 175.3
[M+H-H2O]+ 289.09769 159.8
[M+HCOO]- 351.09863 187.7
[M+CH3COO]- 365.11428 181.1
[M+Na-2H]- 327.07510 174.5
[M]+ 306.09988 170.8
[M]- 306.10098 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.