CID 91873972

2-bromo-5-iodobenzene-1-thiol

Structural Information

Molecular Formula
C6H4BrIS
SMILES
C1=CC(=C(C=C1I)S)Br
InChI
InChI=1S/C6H4BrIS/c7-5-2-1-4(8)3-6(5)9/h1-3,9H
InChIKey
NVNLKQNJUSGBNM-UHFFFAOYSA-N
Compound name
2-bromo-5-iodobenzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

313.82617 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.83345 132.3
[M+Na]+ 336.81539 139.4
[M-H]- 312.81889 133.0
[M+NH4]+ 331.85999 151.2
[M+K]+ 352.78933 133.9
[M+H-H2O]+ 296.82343 129.9
[M+HCOO]- 358.82437 145.7
[M+CH3COO]- 372.84002 190.2
[M+Na-2H]- 334.80084 127.6
[M]+ 313.82562 149.2
[M]- 313.82672 149.2
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