CID 210271

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

Structural Information

Molecular Formula
C9H19NO3S2
SMILES
C1CCC(CC1)CNCCSS(=O)(=O)O
InChI
InChI=1S/C9H19NO3S2/c11-15(12,13)14-7-6-10-8-9-4-2-1-3-5-9/h9-10H,1-8H2,(H,11,12,13)
InChIKey
ZFSVKFAPEAQCQG-UHFFFAOYSA-N
Compound name
(2-sulfosulfanylethylamino)methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.08064 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08792 154.3
[M+Na]+ 276.06986 157.6
[M-H]- 252.07336 154.4
[M+NH4]+ 271.11446 170.2
[M+K]+ 292.04380 153.2
[M+H-H2O]+ 236.07790 148.2
[M+HCOO]- 298.07884 162.3
[M+CH3COO]- 312.09449 188.2
[M+Na-2H]- 274.05531 155.5
[M]+ 253.08009 152.5
[M]- 253.08119 152.5
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.