CID 210386

Brn 2981482

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
CC[C@@H](CCNCCOS(=O)(=S)O)C1CCCCC1
InChI
InChI=1S/C13H27NO3S2/c1-2-12(13-6-4-3-5-7-13)8-9-14-10-11-17-19(15,16)18/h12-14H,2-11H2,1H3,(H,15,16,18)/t12-/m0/s1
InChIKey
CBYIQBPWPSYNGV-LBPRGKRZSA-N
Compound name
(3S)-3-cyclohexyl-N-(2-hydroxysulfonothioyloxyethyl)pentan-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 170.6
[M+Na]+ 332.13247 171.8
[M-H]- 308.13597 170.0
[M+NH4]+ 327.17707 184.2
[M+K]+ 348.10641 167.1
[M+H-H2O]+ 292.14051 163.9
[M+HCOO]- 354.14145 176.3
[M+CH3COO]- 368.15710 200.8
[M+Na-2H]- 330.11792 169.3
[M]+ 309.14270 169.7
[M]- 309.14380 169.7
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.