CID 34164

S-(p-bromophenyl) thiobenzoate

Structural Information

Molecular Formula
C13H9BrOS
SMILES
C1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br
InChI
InChI=1S/C13H9BrOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H
InChIKey
SMAUCUNUIDJINO-UHFFFAOYSA-N
Compound name
S-(4-bromophenyl) benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

291.95575 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.96303 148.0
[M+Na]+ 314.94497 159.8
[M-H]- 290.94847 157.7
[M+NH4]+ 309.98957 167.9
[M+K]+ 330.91891 147.4
[M+H-H2O]+ 274.95301 148.1
[M+HCOO]- 336.95395 165.1
[M+CH3COO]- 350.96960 194.9
[M+Na-2H]- 312.93042 153.6
[M]+ 291.95520 168.2
[M]- 291.95630 168.2
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