CID 384428

5-methyl-4-oxa-8-thia-6-azatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one

Structural Information

Molecular Formula
C11H11NO2S
SMILES
CC1=NC2=C(C3=C(S2)CCCC3)C(=O)O1
InChI
InChI=1S/C11H11NO2S/c1-6-12-10-9(11(13)14-6)7-4-2-3-5-8(7)15-10/h2-5H2,1H3
InChIKey
MSLWJDFZJOUINW-UHFFFAOYSA-N
Compound name
2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

14
Patents

221.05106 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 142.2
[M+Na]+ 244.04028 154.2
[M-H]- 220.04378 148.1
[M+NH4]+ 239.08488 163.3
[M+K]+ 260.01422 151.5
[M+H-H2O]+ 204.04832 137.1
[M+HCOO]- 266.04926 158.9
[M+CH3COO]- 280.06491 156.6
[M+Na-2H]- 242.02573 147.7
[M]+ 221.05051 146.9
[M]- 221.05161 146.9
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