CID 141850

1-phenylethanethiol

Structural Information

Molecular Formula
C8H10S
SMILES
CC(C1=CC=CC=C1)S
InChI
InChI=1S/C8H10S/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKey
QZZBJCFNHPYNKO-UHFFFAOYSA-N
Compound name
1-phenylethanethiol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

3130
Patents

138.05032 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05760 125.3
[M+Na]+ 161.03954 133.2
[M-H]- 137.04304 129.4
[M+NH4]+ 156.08414 147.7
[M+K]+ 177.01348 131.3
[M+H-H2O]+ 121.04758 120.1
[M+HCOO]- 183.04852 143.9
[M+CH3COO]- 197.06417 173.2
[M+Na-2H]- 159.02499 129.5
[M]+ 138.04977 126.5
[M]- 138.05087 126.5
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