CID 6475401

Chembl137847

Structural Information

Molecular Formula
C14H14N2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C
InChI
InChI=1S/C14H14N2O4S/c1-7-6-21-13-11(7)14(19)20-12(16-13)9(3)15-10(18)5-4-8(2)17/h4-6,9H,1-3H3,(H,15,18)/b5-4+/t9-/m0/s1
InChIKey
NEVTYNRITIXWFX-MOVJSRMASA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxopent-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.0674 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07468 168.8
[M+Na]+ 329.05662 178.4
[M-H]- 305.06012 173.8
[M+NH4]+ 324.10122 184.5
[M+K]+ 345.03056 175.8
[M+H-H2O]+ 289.06466 162.5
[M+HCOO]- 351.06560 185.9
[M+CH3COO]- 365.08125 204.8
[M+Na-2H]- 327.04207 169.2
[M]+ 306.06685 176.2
[M]- 306.06795 176.2
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.