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]+ 153.073256 129.9
[M+Na]+ 175.055198 137.4
[M-H]- 151.058704 133.8
[M+NH4]+ 170.099803 151.8
[M+K]+ 191.029138 135.1
[M+H-H2O]+ 135.063240 124.5
[M+HCOO]- 197.064181 148.2
[M+CH3COO]- 211.079831 176.2
[M+Na-2H]- 173.040646 133.6
[M]+ 152.06543142 131.4
[M]- 152.06652858 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

literature stripe

Patent stripe

patents stripe