CID 3056986

Tert-nonylthioethanol

Structural Information

Molecular Formula
C11H24OS
SMILES
CCCCCCC(C)(C)SCCO
InChI
InChI=1S/C11H24OS/c1-4-5-6-7-8-11(2,3)13-10-9-12/h12H,4-10H2,1-3H3
InChIKey
TWOJWLVVIFAAOT-UHFFFAOYSA-N
Compound name
2-(2-methyloctan-2-ylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.15479 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.16207 151.2
[M+Na]+ 227.14401 156.3
[M-H]- 203.14751 149.6
[M+NH4]+ 222.18861 170.5
[M+K]+ 243.11795 153.6
[M+H-H2O]+ 187.15205 146.3
[M+HCOO]- 249.15299 165.2
[M+CH3COO]- 263.16864 185.8
[M+Na-2H]- 225.12946 152.3
[M]+ 204.15424 155.5
[M]- 204.15534 155.5
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.