CID 13461355

3-(methylsulfanyl)butan-2-ol

Structural Information

Molecular Formula
C5H12OS
SMILES
CC(C(C)SC)O
InChI
InChI=1S/C5H12OS/c1-4(6)5(2)7-3/h4-6H,1-3H3
InChIKey
HLCVPLQEQJRBHR-UHFFFAOYSA-N
Compound name
3-methylsulfanylbutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

120.06088 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.068156 124.4
[M+Na]+ 143.050098 131.1
[M-H]- 119.053604 123.8
[M+NH4]+ 138.094703 146.8
[M+K]+ 159.024038 130.6
[M+H-H2O]+ 103.058140 120.2
[M+HCOO]- 165.059081 139.6
[M+CH3COO]- 179.074731 169.1
[M+Na-2H]- 141.035546 125.5
[M]+ 120.06033142 125.6
[M]- 120.06142858 125.6
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