CID 6478334

Chembl341960

Structural Information

Molecular Formula
C20H21N3O3S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C20H21N3O3S/c1-12-11-27-19-17(12)20(25)26-18(22-19)13(2)21-16(24)10-7-14-5-8-15(9-6-14)23(3)4/h5-11,13H,1-4H3,(H,21,24)/b10-7+/t13-/m0/s1
InChIKey
ACUHSEBYDADXGR-RSPDNQDQSA-N
Compound name
(E)-3-[4-(dimethylamino)phenyl]-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

383.13037 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13765 193.0
[M+Na]+ 406.11959 201.6
[M-H]- 382.12309 202.3
[M+NH4]+ 401.16419 205.8
[M+K]+ 422.09353 198.2
[M+H-H2O]+ 366.12763 184.7
[M+HCOO]- 428.12857 211.7
[M+CH3COO]- 442.14422 225.9
[M+Na-2H]- 404.10504 193.1
[M]+ 383.12982 200.8
[M]- 383.13092 200.8
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.