CID 682263

2,7,9-trimethyl-4h-pyrido[3',2':4,5]thieno[3,2-d][1,3]oxazin-4-one

Structural Information

Molecular Formula
C12H10N2O2S
SMILES
CC1=CC(=NC2=C1C3=C(S2)C(=O)OC(=N3)C)C
InChI
InChI=1S/C12H10N2O2S/c1-5-4-6(2)13-11-8(5)9-10(17-11)12(15)16-7(3)14-9/h4H,1-3H3
InChIKey
ITXCIMMWLIRURE-UHFFFAOYSA-N
Compound name
4,11,13-trimethyl-5-oxa-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

246.0463 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.053576 150.2
[M+Na]+ 269.035518 165.6
[M-H]- 245.039024 156.0
[M+NH4]+ 264.080123 169.6
[M+K]+ 285.009458 162.0
[M+H-H2O]+ 229.043560 144.5
[M+HCOO]- 291.044501 167.9
[M+CH3COO]- 305.060151 165.1
[M+Na-2H]- 267.020966 155.3
[M]+ 246.04575142 159.2
[M]- 246.04684858 159.2
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