CID 22934579

16630-56-1

Structural Information

Molecular Formula
C5H12OS
SMILES
CC(CCO)SC
InChI
InChI=1S/C5H12OS/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3
InChIKey
IIUVWPOGYTYFPM-UHFFFAOYSA-N
Compound name
3-methylsulfanylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

120.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.068156 124.2
[M+Na]+ 143.050098 131.1
[M-H]- 119.053604 123.5
[M+NH4]+ 138.094703 146.6
[M+K]+ 159.024038 130.1
[M+H-H2O]+ 103.058140 119.9
[M+HCOO]- 165.059081 140.5
[M+CH3COO]- 179.074731 168.2
[M+Na-2H]- 141.035546 126.5
[M]+ 120.06033142 126.0
[M]- 120.06142858 126.0
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