CID 210279

21209-01-8

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
CCCC[C@H](CNCCOS(=O)(=S)O)C1CCCC1
InChI
InChI=1S/C13H27NO3S2/c1-2-3-6-13(12-7-4-5-8-12)11-14-9-10-17-19(15,16)18/h12-14H,2-11H2,1H3,(H,15,16,18)/t13-/m1/s1
InChIKey
KBCYZECVPKKIAZ-CYBMUJFWSA-N
Compound name
(2S)-2-cyclopentyl-N-(2-hydroxysulfonothioyloxyethyl)hexan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14325 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15053 173.8
[M+Na]+ 332.13247 176.4
[M-H]- 308.13597 173.9
[M+NH4]+ 327.17707 189.5
[M+K]+ 348.10641 172.0
[M+H-H2O]+ 292.14051 167.7
[M+HCOO]- 354.14145 181.7
[M+CH3COO]- 368.15710 200.3
[M+Na-2H]- 330.11792 171.1
[M]+ 309.14270 175.3
[M]- 309.14380 175.3
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.