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]+ 387.01613 174.2
[M+Na]+ 408.99807 187.7
[M-H]- 385.00157 185.1
[M+NH4]+ 404.04267 190.3
[M+K]+ 424.97201 174.4
[M+H-H2O]+ 369.00611 173.1
[M+HCOO]- 431.00705 189.7
[M+CH3COO]- 445.02270 187.9
[M+Na-2H]- 406.98352 175.2
[M]+ 386.00830 196.6
[M]- 386.00940 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.