CID 51000077

1263376-19-7

Structural Information

Molecular Formula
C6H4BrClS
SMILES
C1=C(C=C(C=C1Cl)Br)S
InChI
InChI=1S/C6H4BrClS/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKey
UZUXOOFXQLBGNH-UHFFFAOYSA-N
Compound name
3-bromo-5-chlorobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

221.89056 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.897836 123.5
[M+Na]+ 244.879778 138.8
[M-H]- 220.883284 131.2
[M+NH4]+ 239.924383 147.8
[M+K]+ 260.853718 125.8
[M+H-H2O]+ 204.887820 126.0
[M+HCOO]- 266.888761 137.4
[M+CH3COO]- 280.904411 182.9
[M+Na-2H]- 242.865226 130.4
[M]+ 221.89001142 145.6
[M]- 221.89110858 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