CID 986471

4-[(4-chlorophenyl)sulfanyl]-1-(4-methoxybenzoyl)-3,5-dimethyl-1h-pyrazole

Structural Information

Molecular Formula
C19H17ClN2O2S
SMILES
CC1=C(C(=NN1C(=O)C2=CC=C(C=C2)OC)C)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H17ClN2O2S/c1-12-18(25-17-10-6-15(20)7-11-17)13(2)22(21-12)19(23)14-4-8-16(24-3)9-5-14/h4-11H,1-3H3
InChIKey
ZDNMKFODTKZVKL-UHFFFAOYSA-N
Compound name
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.06992 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07720 185.8
[M+Na]+ 395.05914 197.0
[M-H]- 371.06264 194.4
[M+NH4]+ 390.10374 199.3
[M+K]+ 411.03308 190.2
[M+H-H2O]+ 355.06718 177.6
[M+HCOO]- 417.06812 198.1
[M+CH3COO]- 431.08377 197.1
[M+Na-2H]- 393.04459 183.0
[M]+ 372.06937 193.7
[M]- 372.07047 193.7
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.