CID 477470

Chembl323736

Structural Information

Molecular Formula
C21H14N2O5S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C21H14N2O5S/c1-12-11-29-20-18(12)21(25)28-17(22-20)9-13-5-7-14(8-6-13)19(24)15-3-2-4-16(10-15)23(26)27/h2-8,10-11H,9H2,1H3
InChIKey
XZFKRNVNVJHFKH-UHFFFAOYSA-N
Compound name
5-methyl-2-[[4-(3-nitrobenzoyl)phenyl]methyl]thieno[2,3-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

406.06235 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.06963 194.7
[M+Na]+ 429.05157 203.4
[M-H]- 405.05507 206.1
[M+NH4]+ 424.09617 204.7
[M+K]+ 445.02551 194.8
[M+H-H2O]+ 389.05961 190.0
[M+HCOO]- 451.06055 213.3
[M+CH3COO]- 465.07620 215.6
[M+Na-2H]- 427.03702 198.4
[M]+ 406.06180 199.8
[M]- 406.06290 199.8
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.