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
5
Annotation Hits

20
References

7771
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 124.9
[M+Na]+ 161.03954 133.2
[M-H]- 137.04304 129.0
[M+NH4]+ 156.08414 147.5
[M+K]+ 177.01348 130.7
[M+H-H2O]+ 121.04758 119.7
[M+HCOO]- 183.04852 144.6
[M+CH3COO]- 197.06417 172.4
[M+Na-2H]- 159.02499 130.3
[M]+ 138.04977 126.7
[M]- 138.05087 126.7
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