CID 99730

1-adamantanethiol

Structural Information

Molecular Formula
C10H16S
SMILES
C1C2CC3CC1CC(C2)(C3)S
InChI
InChI=1S/C10H16S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2
InChIKey
ADJJLNODXLXTIH-UHFFFAOYSA-N
Compound name
adamantane-1-thiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

749
Patents

168.09727 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.10455 135.7
[M+Na]+ 191.08649 139.0
[M-H]- 167.08999 131.3
[M+NH4]+ 186.13109 163.7
[M+K]+ 207.06043 136.7
[M+H-H2O]+ 151.09453 131.1
[M+HCOO]- 213.09547 139.2
[M+CH3COO]- 227.11112 145.6
[M+Na-2H]- 189.07194 146.6
[M]+ 168.09672 137.5
[M]- 168.09782 137.5
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