CID 210282

Brn 2981727

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
C1CCCC(CC1)CCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C13H27NO3S2/c15-19(16,17)18-12-11-14-10-6-5-9-13-7-3-1-2-4-8-13/h13-14H,1-12H2,(H,15,16,17)
InChIKey
KEMSAOMZWFMOKB-UHFFFAOYSA-N
Compound name
4-(2-sulfosulfanylethylamino)butylcycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14325 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15053 171.5
[M+Na]+ 332.13247 169.9
[M-H]- 308.13597 171.6
[M+NH4]+ 327.17707 183.5
[M+K]+ 348.10641 170.5
[M+H-H2O]+ 292.14051 164.5
[M+HCOO]- 354.14145 177.5
[M+CH3COO]- 368.15710 200.7
[M+Na-2H]- 330.11792 169.8
[M]+ 309.14270 167.2
[M]- 309.14380 167.2
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.