CID 110909

10-mercaptopinane

Structural Information

Molecular Formula
C10H18S
SMILES
CC1(C2CCC(C1C2)CS)C
InChI
InChI=1S/C10H18S/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3
InChIKey
KJBPNJMAGDDRRN-UHFFFAOYSA-N
Compound name
(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

170.11292 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.12020 143.6
[M+Na]+ 193.10214 148.6
[M-H]- 169.10564 142.6
[M+NH4]+ 188.14674 164.4
[M+K]+ 209.07608 149.6
[M+H-H2O]+ 153.11018 135.6
[M+HCOO]- 215.11112 151.6
[M+CH3COO]- 229.12677 188.5
[M+Na-2H]- 191.08759 150.7
[M]+ 170.11237 156.6
[M]- 170.11347 156.6
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