CID 6475398

Chembl345042

Structural Information

Molecular Formula
C19H15N3O6S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O6S/c1-10-9-29-18-16(10)19(25)28-17(21-18)11(2)20-15(24)8-7-14(23)12-5-3-4-6-13(12)22(26)27/h3-9,11H,1-2H3,(H,20,24)/b8-7+/t11-/m0/s1
InChIKey
UDCRCFYLKFOLEO-AEZGRPFRSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-(2-nitrophenyl)-4-oxobut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.06815 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.07543 194.7
[M+Na]+ 436.05737 200.8
[M-H]- 412.06087 202.4
[M+NH4]+ 431.10197 203.9
[M+K]+ 452.03131 193.4
[M+H-H2O]+ 396.06541 190.8
[M+HCOO]- 458.06635 212.1
[M+CH3COO]- 472.08200 217.8
[M+Na-2H]- 434.04282 197.3
[M]+ 413.06760 199.2
[M]- 413.06870 199.2
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.