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

1
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

literature stripe

Patent stripe

patents stripe