CID 6475400

Chembl343974

Structural Information

Molecular Formula
C19H17N3O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)NC3=CC=CC=C3
InChI
InChI=1S/C19H17N3O4S/c1-11-10-27-18-16(11)19(25)26-17(22-18)12(2)20-14(23)8-9-15(24)21-13-6-4-3-5-7-13/h3-10,12H,1-2H3,(H,20,23)(H,21,24)/b9-8+/t12-/m0/s1
InChIKey
GJLOXKABHIEUJR-BCPZQOPPSA-N
Compound name
(E)-N'-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-N-phenylbut-2-enediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.09396 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.10124 190.4
[M+Na]+ 406.08318 198.1
[M-H]- 382.08668 198.1
[M+NH4]+ 401.12778 202.0
[M+K]+ 422.05712 194.2
[M+H-H2O]+ 366.09122 182.3
[M+HCOO]- 428.09216 208.3
[M+CH3COO]- 442.10781 220.4
[M+Na-2H]- 404.06863 191.6
[M]+ 383.09341 196.2
[M]- 383.09451 196.2
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.