CID 13193704

4'-bromo-4-mercaptobiphenyl

Structural Information

Molecular Formula
C12H9BrS
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)Br)S
InChI
InChI=1S/C12H9BrS/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
InChIKey
JHPVDDGUGQROJG-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)benzenethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

263.96082 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.96810 139.9
[M+Na]+ 286.95004 153.0
[M-H]- 262.95354 150.0
[M+NH4]+ 281.99464 161.4
[M+K]+ 302.92398 140.6
[M+H-H2O]+ 246.95808 140.4
[M+HCOO]- 308.95902 157.9
[M+CH3COO]- 322.97467 155.9
[M+Na-2H]- 284.93549 146.4
[M]+ 263.96027 160.1
[M]- 263.96137 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe