CID 108342

2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol

Structural Information

Molecular Formula
C10H18S
SMILES
CC1CCC2CC1(C2(C)C)S
InChI
InChI=1S/C10H18S/c1-7-4-5-8-6-10(7,11)9(8,2)3/h7-8,11H,4-6H2,1-3H3
InChIKey
YHBWJJQAGNYITO-UHFFFAOYSA-N
Compound name
2,6,6-trimethylbicyclo[3.1.1]heptane-1-thiol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

170.11292 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.120196 145.3
[M+Na]+ 193.102138 151.2
[M-H]- 169.105644 144.6
[M+NH4]+ 188.146743 168.0
[M+K]+ 209.076078 152.0
[M+H-H2O]+ 153.110180 137.9
[M+HCOO]- 215.111121 153.1
[M+CH3COO]- 229.126771 156.5
[M+Na-2H]- 191.087586 153.4
[M]+ 170.11237142 158.6
[M]- 170.11346858 158.6
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