CID 2761417

(3-bromophenyl)methanethiol

Structural Information

Molecular Formula
C7H7BrS
SMILES
C1=CC(=CC(=C1)Br)CS
InChI
InChI=1S/C7H7BrS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKey
LXEHTZZVGCUFCS-UHFFFAOYSA-N
Compound name
(3-bromophenyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

201.94518 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.95246 123.9
[M+Na]+ 224.93440 137.1
[M-H]- 200.93790 131.1
[M+NH4]+ 219.97900 147.8
[M+K]+ 240.90834 125.7
[M+H-H2O]+ 184.94244 125.2
[M+HCOO]- 246.94338 141.9
[M+CH3COO]- 260.95903 181.1
[M+Na-2H]- 222.91985 131.1
[M]+ 201.94463 144.3
[M]- 201.94573 144.3
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