CID 34163

4-bromophenylthioacetate

Structural Information

Molecular Formula
C8H7BrOS
SMILES
CC(=O)SC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H7BrOS/c1-6(10)11-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKey
ZILDXZXTWVSRDE-UHFFFAOYSA-N
Compound name
S-(4-bromophenyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

229.9401 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.94738 131.3
[M+Na]+ 252.92932 143.9
[M-H]- 228.93282 138.4
[M+NH4]+ 247.97392 153.9
[M+K]+ 268.90326 132.5
[M+H-H2O]+ 212.93736 132.2
[M+HCOO]- 274.93830 148.3
[M+CH3COO]- 288.95395 185.0
[M+Na-2H]- 250.91477 136.9
[M]+ 229.93955 152.1
[M]- 229.94065 152.1
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