CID 477484

Chembl107078

Structural Information

Molecular Formula
C21H14N2O4S
SMILES
CC1=CSC2=C1C(=O)OC(=N2)CC3=CC=C(C=C3)C(=O)C4=CC(=CC=C4)N=O
InChI
InChI=1S/C21H14N2O4S/c1-12-11-28-20-18(12)21(25)27-17(22-20)9-13-5-7-14(8-6-13)19(24)15-3-2-4-16(10-15)23-26/h2-8,10-11H,9H2,1H3
InChIKey
IEIOMVQOSIIOLW-UHFFFAOYSA-N
Compound name
5-methyl-2-[[4-(3-nitrosobenzoyl)phenyl]methyl]thieno[2,3-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0674 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.07468 191.5
[M+Na]+ 413.05662 203.2
[M-H]- 389.06012 204.6
[M+NH4]+ 408.10122 204.0
[M+K]+ 429.03056 198.9
[M+H-H2O]+ 373.06466 182.6
[M+HCOO]- 435.06560 212.5
[M+CH3COO]- 449.08125 203.8
[M+Na-2H]- 411.04207 194.0
[M]+ 390.06685 200.7
[M]- 390.06795 200.7
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.