CID 217440

Brn 2992938

Structural Information

Molecular Formula
C13H21NO4S2
SMILES
CC[C@@H](CC1=CC=C(C=C1)OC)NCCOS(=O)(=S)O
InChI
InChI=1S/C13H21NO4S2/c1-3-12(14-8-9-18-20(15,16)19)10-11-4-6-13(17-2)7-5-11/h4-7,12,14H,3,8-10H2,1-2H3,(H,15,16,19)/t12-/m0/s1
InChIKey
VIPWJDISTQDBED-LBPRGKRZSA-N
Compound name
(2S)-N-(2-hydroxysulfonothioyloxyethyl)-1-(4-methoxyphenyl)butan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0912 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09848 171.4
[M+Na]+ 342.08042 178.9
[M+NH4]+ 337.12502 177.2
[M+K]+ 358.05436 171.1
[M-H]- 318.08392 171.2
[M+Na-2H]- 340.06587 173.9
[M]+ 319.09065 173.1
[M]- 319.09175 173.1
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.