CID 3049945

Thiosulfuric acid, s-(2-(dimethylamino)-1-phenylpropyl) ester, (r-(r*,s*))-

Structural Information

Molecular Formula
C11H17NO3S2
SMILES
C[C@@H]([C@H](C1=CC=CC=C1)OS(=O)(=S)O)N(C)C
InChI
InChI=1S/C11H17NO3S2/c1-9(12(2)3)11(15-17(13,14)16)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,13,14,16)/t9-,11+/m0/s1
InChIKey
DWCVBEJBGKMPLY-GXSJLCMTSA-N
Compound name
(1S,2S)-1-hydroxysulfonothioyloxy-N,N-dimethyl-1-phenylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.06497 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07225 159.6
[M+Na]+ 298.05419 164.5
[M-H]- 274.05769 162.3
[M+NH4]+ 293.09879 175.4
[M+K]+ 314.02813 161.5
[M+H-H2O]+ 258.06223 152.9
[M+HCOO]- 320.06317 169.5
[M+CH3COO]- 334.07882 197.9
[M+Na-2H]- 296.03964 159.9
[M]+ 275.06442 162.7
[M]- 275.06552 162.7
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.