CID 6478340

Chembl141723

Structural Information

Molecular Formula
C17H16N2O3S2
SMILES
CC1=CC=C(S1)/C=C/C(=O)N[C@@H](C)C2=NC3=C(C(=CS3)C)C(=O)O2
InChI
InChI=1S/C17H16N2O3S2/c1-9-8-23-16-14(9)17(21)22-15(19-16)11(3)18-13(20)7-6-12-5-4-10(2)24-12/h4-8,11H,1-3H3,(H,18,20)/b7-6+/t11-/m0/s1
InChIKey
REURCTJXQLZXIF-MLRMMBSGSA-N
Compound name
(E)-N-[(1S)-1-(5-methyl-4-oxothieno[2,3-d][1,3]oxazin-2-yl)ethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.06024 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06752 184.2
[M+Na]+ 383.04946 195.4
[M-H]- 359.05296 192.8
[M+NH4]+ 378.09406 200.3
[M+K]+ 399.02340 190.7
[M+H-H2O]+ 343.05750 179.2
[M+HCOO]- 405.05844 198.2
[M+CH3COO]- 419.07409 212.8
[M+Na-2H]- 381.03491 182.0
[M]+ 360.05969 192.7
[M]- 360.06079 192.7
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.