CID 12780693

83015-33-2

Structural Information

Molecular Formula
C8H5BrF4S
SMILES
C1=CC=C(C=C1)SC(C(F)(F)Br)(F)F
InChI
InChI=1S/C8H5BrF4S/c9-7(10,11)8(12,13)14-6-4-2-1-3-5-6/h1-5H
InChIKey
ACKRNLPIVVTRML-UHFFFAOYSA-N
Compound name
(2-bromo-1,1,2,2-tetrafluoroethyl)sulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

287.92316 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.93044 146.4
[M+Na]+ 310.91238 159.0
[M-H]- 286.91588 148.1
[M+NH4]+ 305.95698 166.3
[M+K]+ 326.88632 146.3
[M+H-H2O]+ 270.92042 144.2
[M+HCOO]- 332.92136 157.1
[M+CH3COO]- 346.93701 194.0
[M+Na-2H]- 308.89783 152.0
[M]+ 287.92261 161.1
[M]- 287.92371 161.1
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

patents stripe