CID 44630533

5-bromo-1,3-benzenedithiol

Structural Information

Molecular Formula
C6H5BrS2
SMILES
C1=C(C=C(C=C1S)Br)S
InChI
InChI=1S/C6H5BrS2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H
InChIKey
AHHCKAJHIBGSHJ-UHFFFAOYSA-N
Compound name
5-bromobenzene-1,3-dithiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

219.90161 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.90889 116.6
[M+Na]+ 242.89083 131.3
[M-H]- 218.89433 124.1
[M+NH4]+ 237.93543 140.3
[M+K]+ 258.86477 118.7
[M+H-H2O]+ 202.89887 118.2
[M+HCOO]- 264.89981 129.5
[M+CH3COO]- 278.91546 184.0
[M+Na-2H]- 240.87628 122.2
[M]+ 219.90106 137.6
[M]- 219.90216 137.6
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