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]+ 323.10600 172.4
[M+Na]+ 345.08794 180.1
[M-H]- 321.09144 176.3
[M+NH4]+ 340.13254 185.5
[M+K]+ 361.06188 177.9
[M+H-H2O]+ 305.09598 164.5
[M+HCOO]- 367.09692 187.6
[M+CH3COO]- 381.11257 209.5
[M+Na-2H]- 343.07339 175.1
[M]+ 322.09817 179.9
[M]- 322.09927 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