CID 91874409

(4-bromo-2-chlorophenyl)methanethiol

Structural Information

Molecular Formula
C7H6BrClS
SMILES
C1=CC(=C(C=C1Br)Cl)CS
InChI
InChI=1S/C7H6BrClS/c8-6-2-1-5(4-10)7(9)3-6/h1-3,10H,4H2
InChIKey
UWCAARLCLHVLJM-UHFFFAOYSA-N
Compound name
(4-bromo-2-chlorophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.9062 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.91348 128.1
[M+Na]+ 258.89542 142.9
[M-H]- 234.89892 135.6
[M+NH4]+ 253.94002 151.8
[M+K]+ 274.86936 129.7
[M+H-H2O]+ 218.90346 130.4
[M+HCOO]- 280.90440 141.7
[M+CH3COO]- 294.92005 185.7
[M+Na-2H]- 256.88087 134.4
[M]+ 235.90565 150.5
[M]- 235.90675 150.5
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.