CID 210288

Brn 2984170

Structural Information

Molecular Formula
C14H29NO3S2
SMILES
CC1CCC([C@H](C1)CCCCNCCOS(=O)(=S)O)C
InChI
InChI=1S/C14H29NO3S2/c1-12-6-7-13(2)14(11-12)5-3-4-8-15-9-10-18-20(16,17)19/h12-15H,3-11H2,1-2H3,(H,16,17,19)/t12?,13?,14-/m0/s1
InChIKey
VMFXVPAUHSYJHT-RUXDESIVSA-N
Compound name
4-[(1S)-2,5-dimethylcyclohexyl]-N-(2-hydroxysulfonothioyloxyethyl)butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.15887 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.16615 173.8
[M+Na]+ 346.14809 176.4
[M-H]- 322.15159 173.6
[M+NH4]+ 341.19269 187.5
[M+K]+ 362.12203 171.0
[M+H-H2O]+ 306.15613 167.3
[M+HCOO]- 368.15707 180.1
[M+CH3COO]- 382.17272 205.3
[M+Na-2H]- 344.13354 171.8
[M]+ 323.15832 174.5
[M]- 323.15942 174.5
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