CID 15955762

N-(5-methyl-4-oxo-4h-3,1-benzoxazin-2-yl)-l-methionine, methyl ester

Structural Information

Molecular Formula
C15H18N2O4S
SMILES
CC1=C2C(=CC=C1)N=C(OC2=O)N[C@@H](CCSC)C(=O)OC
InChI
InChI=1S/C15H18N2O4S/c1-9-5-4-6-10-12(9)14(19)21-15(16-10)17-11(7-8-22-3)13(18)20-2/h4-6,11H,7-8H2,1-3H3,(H,16,17)/t11-/m0/s1
InChIKey
MONOJPMFWKEOKZ-NSHDSACASA-N
Compound name
methyl (2S)-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

322.09872 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.105996 172.4
[M+Na]+ 345.087938 180.1
[M-H]- 321.091444 176.3
[M+NH4]+ 340.132543 185.5
[M+K]+ 361.061878 177.9
[M+H-H2O]+ 305.095980 164.5
[M+HCOO]- 367.096921 187.6
[M+CH3COO]- 381.112571 209.5
[M+Na-2H]- 343.073386 175.1
[M]+ 322.09817142 179.9
[M]- 322.09926858 179.9
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