CID 1396

1-phenylsulfonamide-3-trifluoromethyl-5-parabromophenylpyrazole

Structural Information

Molecular Formula
C16H11BrF3N3O2S
SMILES
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)Br
InChI
InChI=1S/C16H11BrF3N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25)
InChIKey
OYZKFVIVPRQRQQ-UHFFFAOYSA-N
Compound name
4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

88
Patents

444.97073 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.97801 186.4
[M+Na]+ 467.95995 200.2
[M-H]- 443.96345 193.3
[M+NH4]+ 463.00455 199.1
[M+K]+ 483.93389 185.7
[M+H-H2O]+ 427.96799 182.6
[M+HCOO]- 489.96893 197.8
[M+CH3COO]- 503.98458 220.3
[M+Na-2H]- 465.94540 188.9
[M]+ 444.97018 203.5
[M]- 444.97128 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe