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]+ 317.90418 147.3
[M+Na]+ 339.88612 159.7
[M-H]- 315.88962 149.4
[M+NH4]+ 334.93072 164.9
[M+K]+ 355.86006 142.9
[M+H-H2O]+ 299.89416 149.2
[M+HCOO]- 361.89510 160.3
[M+CH3COO]- 375.91075 190.9
[M+Na-2H]- 337.87157 152.9
[M]+ 316.89635 162.8
[M]- 316.89745 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.