CID 210291

Brn 3059887

Structural Information

Molecular Formula
C15H31NO3S2
SMILES
C1CCC(C1)CCCCCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C15H31NO3S2/c17-21(18,19)20-14-13-16-12-8-4-2-1-3-5-9-15-10-6-7-11-15/h15-16H,1-14H2,(H,17,18,19)
InChIKey
NXVFZGHFKDAOFL-UHFFFAOYSA-N
Compound name
8-(2-sulfosulfanylethylamino)octylcyclopentane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.17453 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.18181 181.1
[M+Na]+ 360.16375 183.2
[M-H]- 336.16725 180.7
[M+NH4]+ 355.20835 195.8
[M+K]+ 376.13769 177.7
[M+H-H2O]+ 320.17179 174.5
[M+HCOO]- 382.17273 189.5
[M+CH3COO]- 396.18838 205.4
[M+Na-2H]- 358.14920 178.6
[M]+ 337.17398 183.8
[M]- 337.17508 183.8
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

patents stripe