CID 75406433

2-bromo-6-nitro-4-[(trifluoromethyl)thio]phenol

Structural Information

Molecular Formula
C7H3BrF3NO3S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)SC(F)(F)F
InChI
InChI=1S/C7H3BrF3NO3S/c8-4-1-3(16-7(9,10)11)2-5(6(4)13)12(14)15/h1-2,13H
InChIKey
ODVLQVBOWZANKL-UHFFFAOYSA-N
Compound name
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.8969 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.904176 147.3
[M+Na]+ 339.886118 159.7
[M-H]- 315.889624 149.4
[M+NH4]+ 334.930723 164.9
[M+K]+ 355.860058 142.9
[M+H-H2O]+ 299.894160 149.2
[M+HCOO]- 361.895101 160.3
[M+CH3COO]- 375.910751 190.9
[M+Na-2H]- 337.871566 152.9
[M]+ 316.89635142 162.8
[M]- 316.89744858 162.8
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.