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]+ 282.11922 163.8
[M+Na]+ 304.10116 163.0
[M-H]- 280.10466 164.3
[M+NH4]+ 299.14576 176.9
[M+K]+ 320.07510 164.0
[M+H-H2O]+ 264.10920 157.2
[M+HCOO]- 326.11014 170.4
[M+CH3COO]- 340.12579 195.2
[M+Na-2H]- 302.08661 162.9
[M]+ 281.11139 158.9
[M]- 281.11249 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.