CID 3020257

2,3-dimethylpentane-3-thiol

Structural Information

Molecular Formula
C7H16S
SMILES
CCC(C)(C(C)C)S
InChI
InChI=1S/C7H16S/c1-5-7(4,8)6(2)3/h6,8H,5H2,1-4H3
InChIKey
PTDKEPLJMRZWRB-UHFFFAOYSA-N
Compound name
2,3-dimethylpentane-3-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

132.09727 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.104546 128.7
[M+Na]+ 155.086488 135.8
[M-H]- 131.089994 129.5
[M+NH4]+ 150.131093 151.7
[M+K]+ 171.060428 135.3
[M+H-H2O]+ 115.094530 124.7
[M+HCOO]- 177.095471 144.2
[M+CH3COO]- 191.111121 175.5
[M+Na-2H]- 153.071936 131.2
[M]+ 132.09672142 131.4
[M]- 132.09781858 131.4
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