CID 6478327

Chembl341787

Structural Information

Molecular Formula
C18H14F2N2O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=C(C=CC=C3F)F
InChI
InChI=1S/C18H14F2N2O3S/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
HFBNSXQEZGUXGE-FGEFZZPRSA-N
Compound name
(E)-3-(2,6-difluorophenyl)-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

376.0693 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07658 184.6
[M+Na]+ 399.05852 196.0
[M-H]- 375.06202 190.5
[M+NH4]+ 394.10312 197.7
[M+K]+ 415.03246 190.6
[M+H-H2O]+ 359.06656 175.6
[M+HCOO]- 421.06750 200.5
[M+CH3COO]- 435.08315 218.2
[M+Na-2H]- 397.04397 183.8
[M]+ 376.06875 189.7
[M]- 376.06985 189.7
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.