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]+ 320.098476 170.8
[M+Na]+ 342.080418 175.5
[M-H]- 318.083924 171.7
[M+NH4]+ 337.125023 184.4
[M+K]+ 358.054358 170.5
[M+H-H2O]+ 302.088460 163.7
[M+HCOO]- 364.089401 180.9
[M+CH3COO]- 378.105051 202.8
[M+Na-2H]- 340.065866 171.5
[M]+ 319.09065142 175.5
[M]- 319.09174858 175.5
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

No patent data available for this compound.