CID 20936

Cyclohexaneethanethiol, 3-mercapto-.beta.,4-dimethyl-

Structural Information

Molecular Formula
C10H20S2
SMILES
CC1CCC(CC1S)C(C)CS
InChI
InChI=1S/C10H20S2/c1-7-3-4-9(5-10(7)12)8(2)6-11/h7-12H,3-6H2,1-2H3
InChIKey
SUNXFMPZAFGPFW-UHFFFAOYSA-N
Compound name
2-methyl-5-(1-sulfanylpropan-2-yl)cyclohexane-1-thiol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1388
Patents

204.10065 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10793 142.2
[M+Na]+ 227.08987 147.6
[M-H]- 203.09337 145.0
[M+NH4]+ 222.13447 162.2
[M+K]+ 243.06381 144.4
[M+H-H2O]+ 187.09791 136.9
[M+HCOO]- 249.09885 149.8
[M+CH3COO]- 263.11450 187.3
[M+Na-2H]- 225.07532 139.2
[M]+ 204.10010 141.4
[M]- 204.10120 141.4
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