CID 25400580

6-ethoxy-7-methoxy-2-[2-(methylsulfanyl)phenyl]-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C18H17NO4S
SMILES
CCOC1=C(C=C2C(=C1)C(=O)OC(=N2)C3=CC=CC=C3SC)OC
InChI
InChI=1S/C18H17NO4S/c1-4-22-15-9-12-13(10-14(15)21-2)19-17(23-18(12)20)11-7-5-6-8-16(11)24-3/h5-10H,4H2,1-3H3
InChIKey
JTQBMTFVGGUDPN-UHFFFAOYSA-N
Compound name
6-ethoxy-7-methoxy-2-(2-methylsulfanylphenyl)-3,1-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

18
Patents

343.08783 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09511 177.6
[M+Na]+ 366.07705 188.5
[M-H]- 342.08055 185.6
[M+NH4]+ 361.12165 190.5
[M+K]+ 382.05099 185.0
[M+H-H2O]+ 326.08509 168.9
[M+HCOO]- 388.08603 194.3
[M+CH3COO]- 402.10168 211.5
[M+Na-2H]- 364.06250 181.4
[M]+ 343.08728 187.0
[M]- 343.08838 187.0
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

patents stripe