CID 6478347

Chembl138479

Structural Information

Molecular Formula
C17H17N3O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=CN3C
InChI
InChI=1S/C17H17N3O3S/c1-10-9-24-16-14(10)17(22)23-15(19-16)11(2)18-13(21)7-6-12-5-4-8-20(12)3/h4-9,11H,1-3H3,(H,18,21)/b7-6+/t11-/m0/s1
InChIKey
KCYKLHNWERQWPY-MLRMMBSGSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(1-methylpyrrol-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.09906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.10634 181.2
[M+Na]+ 366.08828 192.1
[M-H]- 342.09178 189.0
[M+NH4]+ 361.13288 196.3
[M+K]+ 382.06222 188.4
[M+H-H2O]+ 326.09632 174.7
[M+HCOO]- 388.09726 199.3
[M+CH3COO]- 402.11291 211.3
[M+Na-2H]- 364.07373 179.9
[M]+ 343.09851 189.1
[M]- 343.09961 189.1
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

No patent data available for this compound.