CID 119768

2-cycloheptylaminoethanethiol hydrogen sulfate (ester)

Structural Information

Molecular Formula
C9H19NO3S2
SMILES
C1CCCC(CC1)NCCSS(=O)(=O)O
InChI
InChI=1S/C9H19NO3S2/c11-15(12,13)14-8-7-10-9-5-3-1-2-4-6-9/h9-10H,1-8H2,(H,11,12,13)
InChIKey
IIUOQVUAQZTVHA-UHFFFAOYSA-N
Compound name
(2-sulfosulfanylethylamino)cycloheptane
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 154.9
[M+Na]+ 276.06986 159.3
[M+NH4]+ 271.11446 161.0
[M+K]+ 292.04380 153.5
[M-H]- 252.07336 154.6
[M+Na-2H]- 274.05531 156.5
[M]+ 253.08009 156.0
[M]- 253.08119 156.0
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.