CID 21231

3-phenylthio-1,2-propanediol

Structural Information

Molecular Formula
C9H12O2S
SMILES
C1=CC=C(C=C1)SCC(CO)O
InChI
InChI=1S/C9H12O2S/c10-6-8(11)7-12-9-4-2-1-3-5-9/h1-5,8,10-11H,6-7H2
InChIKey
ANJROQCDRGDKMV-UHFFFAOYSA-N
Compound name
3-phenylsulfanylpropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

184.0558 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.06308 138.1
[M+Na]+ 207.04502 144.4
[M-H]- 183.04852 139.0
[M+NH4]+ 202.08962 157.0
[M+K]+ 223.01896 141.1
[M+H-H2O]+ 167.05306 132.7
[M+HCOO]- 229.05400 153.8
[M+CH3COO]- 243.06965 174.8
[M+Na-2H]- 205.03047 140.9
[M]+ 184.05525 138.7
[M]- 184.05635 138.7
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

patents stripe