CID 99788

2-propanol, 1-phenylthio-

Structural Information

Molecular Formula
C9H12OS
SMILES
CC(CSC1=CC=CC=C1)O
InChI
InChI=1S/C9H12OS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3
InChIKey
LMWDPYSNDDVIAD-UHFFFAOYSA-N
Compound name
1-phenylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

117
Patents

168.06088 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 134.2
[M+Na]+ 191.05010 141.1
[M-H]- 167.05360 136.6
[M+NH4]+ 186.09470 154.6
[M+K]+ 207.02404 138.3
[M+H-H2O]+ 151.05814 128.8
[M+HCOO]- 213.05908 151.2
[M+CH3COO]- 227.07473 175.4
[M+Na-2H]- 189.03555 137.4
[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