CID 5155841

3-(phenylsulfanyl)propan-1-ol

Structural Information

Molecular Formula
C9H12OS
SMILES
C1=CC=C(C=C1)SCCCO
InChI
InChI=1S/C9H12OS/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey
FVEHGQLDHXJKER-UHFFFAOYSA-N
Compound name
3-phenylsulfanylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

168.06088 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 133.7
[M+Na]+ 191.05010 140.9
[M-H]- 167.05360 136.0
[M+NH4]+ 186.09470 154.2
[M+K]+ 207.02404 137.6
[M+H-H2O]+ 151.05814 128.3
[M+HCOO]- 213.05908 151.8
[M+CH3COO]- 227.07473 174.6
[M+Na-2H]- 189.03555 138.1
[M]+ 168.06033 135.3
[M]- 168.06143 135.3
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