CID 6478349

Chembl137895

Structural Information

Molecular Formula
C21H17N3O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=NC4=CC=CC=C34
InChI
InChI=1S/C21H17N3O3S/c1-12-11-28-20-18(12)21(26)27-19(24-20)13(2)23-17(25)8-7-14-9-10-22-16-6-4-3-5-15(14)16/h3-11,13H,1-2H3,(H,23,25)/b8-7+/t13-/m0/s1
InChIKey
OSOBYCAELZSMAY-GWJCSSMESA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-quinolin-4-ylprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.09906 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10634 192.2
[M+Na]+ 414.08828 202.6
[M-H]- 390.09178 199.8
[M+NH4]+ 409.13288 203.9
[M+K]+ 430.06222 197.1
[M+H-H2O]+ 374.09632 183.8
[M+HCOO]- 436.09726 207.7
[M+CH3COO]- 450.11291 202.6
[M+Na-2H]- 412.07373 194.8
[M]+ 391.09851 199.1
[M]- 391.09961 199.1
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.