CID 99550

1,3-bis(methylthio)-2-propanol

Structural Information

Molecular Formula
C5H12OS2
SMILES
CSCC(CSC)O
InChI
InChI=1S/C5H12OS2/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3
InChIKey
BTQNSLFPJKRBQK-UHFFFAOYSA-N
Compound name
1,3-bis(methylsulfanyl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

152.03296 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.040236 128.7
[M+Na]+ 175.022178 135.3
[M-H]- 151.025684 127.6
[M+NH4]+ 170.066783 149.7
[M+K]+ 190.996118 132.6
[M+H-H2O]+ 135.030220 123.9
[M+HCOO]- 197.031161 138.9
[M+CH3COO]- 211.046811 173.4
[M+Na-2H]- 173.007626 128.5
[M]+ 152.03241142 131.1
[M]- 152.03350858 131.1
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

No patent data available for this compound.