CID 50999504

1263376-96-0

Structural Information

Molecular Formula
C6H4BrClS
SMILES
C1=CC(=C(C=C1S)Br)Cl
InChI
InChI=1S/C6H4BrClS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H
InChIKey
VHNFJTSIYZUSAR-UHFFFAOYSA-N
Compound name
3-bromo-4-chlorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

221.89056 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.89784 123.5
[M+Na]+ 244.87978 138.8
[M-H]- 220.88328 131.2
[M+NH4]+ 239.92438 147.8
[M+K]+ 260.85372 125.8
[M+H-H2O]+ 204.88782 126.0
[M+HCOO]- 266.88876 137.4
[M+CH3COO]- 280.90441 182.9
[M+Na-2H]- 242.86523 130.4
[M]+ 221.89001 145.6
[M]- 221.89111 145.6
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