CID 22000694

2-phenylpropane-1-thiol

Structural Information

Molecular Formula
C9H12S
SMILES
CC(CS)C1=CC=CC=C1
InChI
InChI=1S/C9H12S/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey
TZSHURJWYGHGEK-UHFFFAOYSA-N
Compound name
2-phenylpropane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

152.06598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.07326 129.9
[M+Na]+ 175.05520 137.4
[M-H]- 151.05870 133.8
[M+NH4]+ 170.09980 151.8
[M+K]+ 191.02914 135.1
[M+H-H2O]+ 135.06324 124.5
[M+HCOO]- 197.06418 148.2
[M+CH3COO]- 211.07983 176.2
[M+Na-2H]- 173.04065 133.6
[M]+ 152.06543 131.4
[M]- 152.06653 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.