CID 210280

Brn 2981974

Structural Information

Molecular Formula
C13H27NO3S2
SMILES
CC1CCC[C@H](C1)CCCCNCCOS(=O)(=S)O
InChI
InChI=1S/C13H27NO3S2/c1-12-5-4-7-13(11-12)6-2-3-8-14-9-10-17-19(15,16)18/h12-14H,2-11H2,1H3,(H,15,16,18)/t12?,13-/m1/s1
InChIKey
YJYNLBSUQBRMED-ZGTCLIOFSA-N
Compound name
N-(2-hydroxysulfonothioyloxyethyl)-4-[(1S)-3-methylcyclohexyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.14325 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15053 170.1
[M+Na]+ 332.13247 175.7
[M+NH4]+ 327.17707 176.4
[M+K]+ 348.10641 167.2
[M-H]- 308.13597 169.9
[M+Na-2H]- 330.11792 170.9
[M]+ 309.14270 171.4
[M]- 309.14380 171.4
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.