CID 15955758

Schembl27476695

Structural Information

Molecular Formula
C15H18N2O4
SMILES
CC1=C2C(=CC=C1)N=C(OC2=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C15H18N2O4/c1-8(2)12(14(19)20-4)17-15-16-10-7-5-6-9(3)11(10)13(18)21-15/h5-8,12H,1-4H3,(H,16,17)/t12-/m0/s1
InChIKey
MMUGJYXIJFLDAF-LBPRGKRZSA-N
Compound name
methyl (2S)-3-methyl-2-[(5-methyl-4-oxo-3,1-benzoxazin-2-yl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

290.12665 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.133926 166.1
[M+Na]+ 313.115868 173.8
[M-H]- 289.119374 170.3
[M+NH4]+ 308.160473 179.9
[M+K]+ 329.089808 173.2
[M+H-H2O]+ 273.123910 158.2
[M+HCOO]- 335.124851 185.5
[M+CH3COO]- 349.140501 206.9
[M+Na-2H]- 311.101316 169.9
[M]+ 290.12610142 170.9
[M]- 290.12719858 170.9
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