CID 1641014

3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzoyl)-4-(phenylsulfanyl)-1h-pyrazole

Structural Information

Molecular Formula
C18H11F5N2OS
SMILES
CC1=C(C(=NN1C(=O)C2=C(C(=C(C(=C2F)F)F)F)F)C)SC3=CC=CC=C3
InChI
InChI=1S/C18H11F5N2OS/c1-8-17(27-10-6-4-3-5-7-10)9(2)25(24-8)18(26)11-12(19)14(21)16(23)15(22)13(11)20/h3-7H,1-2H3
InChIKey
FIRXGSUUHZTMEJ-UHFFFAOYSA-N
Compound name
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(2,3,4,5,6-pentafluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.05124 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.05852 184.3
[M+Na]+ 421.04046 198.2
[M-H]- 397.04396 187.2
[M+NH4]+ 416.08506 196.3
[M+K]+ 437.01440 189.8
[M+H-H2O]+ 381.04850 171.8
[M+HCOO]- 443.04944 195.8
[M+CH3COO]- 457.06509 222.8
[M+Na-2H]- 419.02591 177.5
[M]+ 398.05069 184.6
[M]- 398.05179 184.6
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.