CID 6475399

Chembl335147

Structural Information

Molecular Formula
C17H14N2O4S2
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C(=O)C3=CC=CS3
InChI
InChI=1S/C17H14N2O4S2/c1-9-8-25-16-14(9)17(22)23-15(19-16)10(2)18-13(21)6-5-11(20)12-4-3-7-24-12/h3-8,10H,1-2H3,(H,18,21)/b6-5+/t10-/m0/s1
InChIKey
CIGRRSYBWWHXPH-PORFMDCZSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-4-oxo-4-thiophen-2-ylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.0395 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.04678 187.7
[M+Na]+ 397.02872 197.5
[M-H]- 373.03222 196.0
[M+NH4]+ 392.07332 202.6
[M+K]+ 413.00266 193.5
[M+H-H2O]+ 357.03676 182.6
[M+HCOO]- 419.03770 201.0
[M+CH3COO]- 433.05335 213.8
[M+Na-2H]- 395.01417 185.5
[M]+ 374.03895 195.9
[M]- 374.04005 195.9
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.