CID 3018462

3-methylhexane-3-thiol

Structural Information

Molecular Formula
C7H16S
SMILES
CCCC(C)(CC)S
InChI
InChI=1S/C7H16S/c1-4-6-7(3,8)5-2/h8H,4-6H2,1-3H3
InChIKey
AAKKPKDORDWLSG-UHFFFAOYSA-N
Compound name
3-methylhexane-3-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

132.09727 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.104546 129.0
[M+Na]+ 155.086488 136.3
[M-H]- 131.089994 129.7
[M+NH4]+ 150.131093 152.0
[M+K]+ 171.060428 135.3
[M+H-H2O]+ 115.094530 124.8
[M+HCOO]- 177.095471 145.5
[M+CH3COO]- 191.111121 174.7
[M+Na-2H]- 153.071936 132.5
[M]+ 132.09672142 132.2
[M]- 132.09781858 132.2
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