CID 78126

2-phenylethanethiol

Structural Information

Molecular Formula
C8H10S
SMILES
C1=CC=C(C=C1)CCS
InChI
InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey
ZMRFRBHYXOQLDK-UHFFFAOYSA-N
Compound name
2-phenylethanethiol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

20
References

6907
Patents

138.05032 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05760 126.1
[M+Na]+ 161.03954 139.8
[M+NH4]+ 156.08414 137.0
[M+K]+ 177.01348 130.0
[M-H]- 137.04304 130.0
[M+Na-2H]- 159.02499 134.3
[M]+ 138.04977 129.8
[M]- 138.05087 129.8
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