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 156.1
[M+Na]+ 276.06986 156.1
[M-H]- 252.07336 157.0
[M+NH4]+ 271.11446 170.2
[M+K]+ 292.04380 157.5
[M+H-H2O]+ 236.07790 149.8
[M+HCOO]- 298.07884 163.3
[M+CH3COO]- 312.09449 189.6
[M+Na-2H]- 274.05531 155.9
[M]+ 253.08009 150.5
[M]- 253.08119 150.5
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.