CID 6478323

Chembl341568

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CC1=CC=CC=C1/C=C/C(=O)N[C@@H](C)C2=NC3=C(C(=CS3)C)C(=O)O2
InChI
InChI=1S/C19H18N2O3S/c1-11-6-4-5-7-14(11)8-9-15(22)20-13(3)17-21-18-16(19(23)24-17)12(2)10-25-18/h4-10,13H,1-3H3,(H,20,22)/b9-8+/t13-/m0/s1
InChIKey
HTHFREMZBWDQCF-XEHSLEBBSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(2-methylphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.10382 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 184.0
[M+Na]+ 377.09304 194.0
[M-H]- 353.09654 192.2
[M+NH4]+ 372.13764 197.9
[M+K]+ 393.06698 189.4
[M+H-H2O]+ 337.10108 176.5
[M+HCOO]- 399.10202 201.7
[M+CH3COO]- 413.11767 214.6
[M+Na-2H]- 375.07849 184.4
[M]+ 354.10327 191.0
[M]- 354.10437 191.0
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.