CID 10470425

Aglaithioduline

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CS/C=C/C(=O)NCCCCNC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)/b12-9+
InChIKey
HHDWASZUEPJCND-FMIVXFBMSA-N
Compound name
(E)-3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

306.1402 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 174.2
[M+Na]+ 329.12942 177.2
[M-H]- 305.13292 176.3
[M+NH4]+ 324.17402 188.5
[M+K]+ 345.10336 172.4
[M+H-H2O]+ 289.13746 166.0
[M+HCOO]- 351.13840 191.9
[M+CH3COO]- 365.15405 207.1
[M+Na-2H]- 327.11487 174.2
[M]+ 306.13965 176.3
[M]- 306.14075 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.