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

literature stripe

Patent stripe

patents stripe