CID 3845708

1-(3-chlorophenyl)-3-(4-methoxyphenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
COC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN2O2/c1-22-16-7-5-12(6-8-16)17-13(11-21)10-20(19-17)15-4-2-3-14(18)9-15/h2-11H,1H3
InChIKey
NTBYMFYGYKKYLM-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

312.06656 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 170.4
[M+Na]+ 335.05578 181.5
[M-H]- 311.05928 178.3
[M+NH4]+ 330.10038 185.0
[M+K]+ 351.02972 175.0
[M+H-H2O]+ 295.06382 161.0
[M+HCOO]- 357.06476 189.0
[M+CH3COO]- 371.08041 182.7
[M+Na-2H]- 333.04123 172.9
[M]+ 312.06601 175.4
[M]- 312.06711 175.4
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

patents stripe