CID 3856631

618101-60-3

Structural Information

Molecular Formula
C17H13FN2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H13FN2OS/c1-22-16-8-2-12(3-9-16)17-13(11-21)10-20(19-17)15-6-4-14(18)5-7-15/h2-11H,1H3
InChIKey
JJTSDRKXQLDNEO-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-(4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.07327 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.08055 169.7
[M+Na]+ 335.06249 181.1
[M-H]- 311.06599 176.9
[M+NH4]+ 330.10709 184.5
[M+K]+ 351.03643 174.3
[M+H-H2O]+ 295.07053 160.2
[M+HCOO]- 357.07147 187.2
[M+CH3COO]- 371.08712 181.8
[M+Na-2H]- 333.04794 169.3
[M]+ 312.07272 172.8
[M]- 312.07382 172.8
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.