CID 135335667

Dtxsid601335674

Structural Information

Molecular Formula
C14H12BrF3N2O2S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)CNC2=C(C=CC=N2)Br)C(F)(F)F
InChI
InChI=1S/C14H12BrF3N2O2S/c1-23(21,22)10-5-4-9(11(7-10)14(16,17)18)8-20-13-12(15)3-2-6-19-13/h2-7H,8H2,1H3,(H,19,20)
InChIKey
LAFOXNFSHSMBJV-UHFFFAOYSA-N
Compound name
3-bromo-N-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

407.9755 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.98278 174.8
[M+Na]+ 430.96472 187.4
[M-H]- 406.96822 179.5
[M+NH4]+ 426.00932 188.7
[M+K]+ 446.93866 173.1
[M+H-H2O]+ 390.97276 170.9
[M+HCOO]- 452.97370 186.2
[M+CH3COO]- 466.98935 215.6
[M+Na-2H]- 428.95017 179.7
[M]+ 407.97495 192.5
[M]- 407.97605 192.5
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