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 178.4
[M+Na]+ 363.05068 188.5
[M-H]- 339.05418 187.7
[M+NH4]+ 358.09528 189.8
[M+K]+ 379.02462 184.3
[M+H-H2O]+ 323.05872 168.8
[M+HCOO]- 385.05966 191.7
[M+CH3COO]- 399.07531 189.6
[M+Na-2H]- 361.03613 181.8
[M]+ 340.06091 182.3
[M]- 340.06201 182.3
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.