CID 6478329

Chembl140709

Structural Information

Molecular Formula
C18H14Cl2N2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H14Cl2N2O3S/c1-9-8-26-17-15(9)18(24)25-16(22-17)10(2)21-14(23)7-6-11-12(19)4-3-5-13(11)20/h3-8,10H,1-2H3,(H,21,23)/b7-6+/t10-/m0/s1
InChIKey
FSPQNQOLUFXHQW-FGEFZZPRSA-N
Compound name
(E)-3-(2,6-dichlorophenyl)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.01022 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.01750 192.2
[M+Na]+ 430.99944 204.1
[M-H]- 407.00294 200.2
[M+NH4]+ 426.04404 205.5
[M+K]+ 446.97338 197.6
[M+H-H2O]+ 391.00748 186.5
[M+HCOO]- 453.00842 200.5
[M+CH3COO]- 467.02407 203.1
[M+Na-2H]- 428.98489 191.3
[M]+ 408.00967 202.6
[M]- 408.01077 202.6
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.