CID 90596

3-phenylpropane-1-thiol

Structural Information

Molecular Formula
C9H12S
SMILES
C1=CC=C(C=C1)CCCS
InChI
InChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey
IUSDGVJFDZRIBR-UHFFFAOYSA-N
Compound name
3-phenylpropane-1-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1369
Patents

152.06598 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.073256 129.5
[M+Na]+ 175.055198 137.3
[M-H]- 151.058704 133.3
[M+NH4]+ 170.099803 151.4
[M+K]+ 191.029138 134.6
[M+H-H2O]+ 135.063240 124.0
[M+HCOO]- 197.064181 148.8
[M+CH3COO]- 211.079831 175.5
[M+Na-2H]- 173.040646 134.3
[M]+ 152.06543142 131.6
[M]- 152.06652858 131.6
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