CID 3854094

618099-01-7

Structural Information

Molecular Formula
C18H13ClN2O3
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NN(C=C3C=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H13ClN2O3/c19-14-2-4-15(5-3-14)21-10-13(11-22)18(20-21)12-1-6-16-17(9-12)24-8-7-23-16/h1-6,9-11H,7-8H2
InChIKey
CSBFNXIMTWXOMD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.06146 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06874 176.3
[M+Na]+ 363.05068 193.9
[M+NH4]+ 358.09528 184.8
[M+K]+ 379.02462 187.4
[M-H]- 339.05418 184.5
[M+Na-2H]- 361.03613 184.4
[M]+ 340.06091 181.7
[M]- 340.06201 181.7
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.