CID 210388

Brn 2981695

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
CC[C@H](CNCCOS(=O)(=S)O)C1CCCC(C1)C
InChI
InChI=1S/C13H27NO3S2/c1-3-12(13-6-4-5-11(2)9-13)10-14-7-8-17-19(15,16)18/h11-14H,3-10H2,1-2H3,(H,15,16,18)/t11?,12-,13?/m1/s1
InChIKey
YXJSRDFVGFYGHO-OTTFEQOBSA-N
Compound name
(2S)-N-(2-hydroxysulfonothioyloxyethyl)-2-(3-methylcyclohexyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14325 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15053 170.3
[M+Na]+ 332.13247 172.2
[M-H]- 308.13597 170.0
[M+NH4]+ 327.17707 184.1
[M+K]+ 348.10641 167.5
[M+H-H2O]+ 292.14051 163.8
[M+HCOO]- 354.14145 175.9
[M+CH3COO]- 368.15710 202.0
[M+Na-2H]- 330.11792 168.4
[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.