CID 217534

38920-62-6

Structural Information

Molecular Formula
C13H27NS
SMILES
CCC(CNCCS)C1CCCC(C1)C
InChI
InChI=1S/C13H27NS/c1-3-12(10-14-7-8-15)13-6-4-5-11(2)9-13/h11-15H,3-10H2,1-2H3
InChIKey
QNOOSKUOKMQAOR-UHFFFAOYSA-N
Compound name
2-[2-(3-methylcyclohexyl)butylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.18642 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.19370 156.4
[M+Na]+ 252.17564 158.9
[M-H]- 228.17914 158.4
[M+NH4]+ 247.22024 174.7
[M+K]+ 268.14958 156.1
[M+H-H2O]+ 212.18368 149.9
[M+HCOO]- 274.18462 169.8
[M+CH3COO]- 288.20027 195.1
[M+Na-2H]- 250.16109 154.9
[M]+ 229.18587 154.6
[M]- 229.18697 154.6
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

No patent data available for this compound.