CID 986472

1-(2-bromobenzoyl)-3,5-dimethyl-4-(phenylthio)-1h-pyrazole

Structural Information

Molecular Formula
C18H15BrN2OS
SMILES
CC1=C(C(=NN1C(=O)C2=CC=CC=C2Br)C)SC3=CC=CC=C3
InChI
InChI=1S/C18H15BrN2OS/c1-12-17(23-14-8-4-3-5-9-14)13(2)21(20-12)18(22)15-10-6-7-11-16(15)19/h3-11H,1-2H3
InChIKey
FVKMJTIZTHJLPL-UHFFFAOYSA-N
Compound name
(2-bromophenyl)-(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.00885 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.016126 174.2
[M+Na]+ 408.998068 187.7
[M-H]- 385.001574 185.1
[M+NH4]+ 404.042673 190.3
[M+K]+ 424.972008 174.4
[M+H-H2O]+ 369.006110 173.1
[M+HCOO]- 431.007051 189.7
[M+CH3COO]- 445.022701 187.9
[M+Na-2H]- 406.983516 175.2
[M]+ 386.00830142 196.6
[M]- 386.00939858 196.6
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.