CID 210276

Ethanethiol, 2-(2-cycloheptylethyl)amino-, hydrogen sulfate (ester)

Structural Information

Molecular Formula
C11H23NO3S2
SMILES
C1CCCC(CC1)CCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H23NO3S2/c13-17(14,15)16-10-9-12-8-7-11-5-3-1-2-4-6-11/h11-12H,1-10H2,(H,13,14,15)
InChIKey
TXFMYQCGDMUXHF-UHFFFAOYSA-N
Compound name
2-(2-sulfosulfanylethylamino)ethylcycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.11194 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.119216 163.8
[M+Na]+ 304.101158 163.0
[M-H]- 280.104664 164.3
[M+NH4]+ 299.145763 176.9
[M+K]+ 320.075098 164.0
[M+H-H2O]+ 264.109200 157.2
[M+HCOO]- 326.110141 170.4
[M+CH3COO]- 340.125791 195.2
[M+Na-2H]- 302.086606 162.9
[M]+ 281.11139142 158.9
[M]- 281.11248858 158.9
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.