CID 210340

Brn 3071746

Structural Information

Molecular Formula
C14H23NO6S2
SMILES
CC(C)([C@H](C1=CC(=C(C=C1)OC)OC)O)NCCOS(=O)(=S)O
InChI
InChI=1S/C14H23NO6S2/c1-14(2,15-7-8-21-23(17,18)22)13(16)10-5-6-11(19-3)12(9-10)20-4/h5-6,9,13,15-16H,7-8H2,1-4H3,(H,17,18,22)/t13-/m0/s1
InChIKey
WAFNODZSIDRWBR-ZDUSSCGKSA-N
Compound name
(1S)-1-(3,4-dimethoxyphenyl)-2-(2-hydroxysulfonothioyloxyethylamino)-2-methylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.09668 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10396 180.9
[M+Na]+ 388.08590 184.8
[M-H]- 364.08940 180.4
[M+NH4]+ 383.13050 191.7
[M+K]+ 404.05984 180.7
[M+H-H2O]+ 348.09394 174.1
[M+HCOO]- 410.09488 188.0
[M+CH3COO]- 424.11053 209.5
[M+Na-2H]- 386.07135 182.3
[M]+ 365.09613 186.7
[M]- 365.09723 186.7
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.