CID 6478321

Chembl137860

Structural Information

Molecular Formula
C18H15ClN2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=CC=C3Cl
InChI
InChI=1S/C18H15ClN2O3S/c1-10-9-25-17-15(10)18(23)24-16(21-17)11(2)20-14(22)8-7-12-5-3-4-6-13(12)19/h3-9,11H,1-2H3,(H,20,22)/b8-7+/t11-/m0/s1
InChIKey
XGFIZQRPJSCHHH-AEZGRPFRSA-N
Compound name
(E)-3-(2-chlorophenyl)-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

374.0492 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.05648 186.3
[M+Na]+ 397.03842 197.4
[M-H]- 373.04192 194.7
[M+NH4]+ 392.08302 200.3
[M+K]+ 413.01236 191.7
[M+H-H2O]+ 357.04646 179.8
[M+HCOO]- 419.04740 199.8
[M+CH3COO]- 433.06305 215.2
[M+Na-2H]- 395.02387 186.8
[M]+ 374.04865 195.2
[M]- 374.04975 195.2
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