CID 3456552

618101-70-5

Structural Information

Molecular Formula
C17H13ClN2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H13ClN2OS/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
DPBLBJRALIPQSA-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0437 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.05098 174.2
[M+Na]+ 351.03292 186.1
[M-H]- 327.03642 182.5
[M+NH4]+ 346.07752 189.2
[M+K]+ 367.00686 178.4
[M+H-H2O]+ 311.04096 165.9
[M+HCOO]- 373.04190 187.9
[M+CH3COO]- 387.05755 186.3
[M+Na-2H]- 349.01837 173.8
[M]+ 328.04315 180.2
[M]- 328.04425 180.2
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.