CID 6478344

Chembl343931

Structural Information

Molecular Formula
C16H13ClN2O3S2
SMILES
CC1=CSC2=C1C(=O)OC(=N2)[C@H](C)NC(=O)/C=C/C3=CC=C(S3)Cl
InChI
InChI=1S/C16H13ClN2O3S2/c1-8-7-23-15-13(8)16(21)22-14(19-15)9(2)18-12(20)6-4-10-3-5-11(17)24-10/h3-7,9H,1-2H3,(H,18,20)/b6-4+/t9-/m0/s1
InChIKey
CMLDUDYCFNNJRL-DNQSNQRASA-N
Compound name
(E)-3-(5-chlorothiophen-2-yl)-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

380.0056 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.01288 187.5
[M+Na]+ 402.99482 199.6
[M-H]- 378.99832 196.3
[M+NH4]+ 398.03942 203.7
[M+K]+ 418.96876 193.9
[M+H-H2O]+ 363.00286 183.4
[M+HCOO]- 425.00380 197.2
[M+CH3COO]- 439.01945 199.2
[M+Na-2H]- 400.98027 185.2
[M]+ 380.00505 197.5
[M]- 380.00615 197.5
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.