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
2
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]+ 171.12020 145.3
[M+Na]+ 193.10214 151.2
[M-H]- 169.10564 144.6
[M+NH4]+ 188.14674 168.0
[M+K]+ 209.07608 152.0
[M+H-H2O]+ 153.11018 137.9
[M+HCOO]- 215.11112 153.1
[M+CH3COO]- 229.12677 156.5
[M+Na-2H]- 191.08759 153.4
[M]+ 170.11237 158.6
[M]- 170.11347 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