CID 6475394

Chembl139405

Structural Information

Molecular Formula
C19H15ClN2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H15ClN2O4S/c1-10-9-27-18-16(10)19(25)26-17(22-18)11(2)21-15(24)8-7-14(23)12-3-5-13(20)6-4-12/h3-9,11H,1-2H3,(H,21,24)/b8-7+/t11-/m0/s1
InChIKey
KAVMVYOXTABMCL-AEZGRPFRSA-N
Compound name
(E)-4-(4-chlorophenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxobut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.0441 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.05138 192.6
[M+Na]+ 425.03332 202.8
[M-H]- 401.03682 200.9
[M+NH4]+ 420.07792 205.1
[M+K]+ 441.00726 197.6
[M+H-H2O]+ 385.04136 186.0
[M+HCOO]- 447.04230 205.1
[M+CH3COO]- 461.05795 220.5
[M+Na-2H]- 423.01877 192.0
[M]+ 402.04355 202.0
[M]- 402.04465 202.0
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.