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]+ 291.13393 166.1
[M+Na]+ 313.11587 173.8
[M-H]- 289.11937 170.3
[M+NH4]+ 308.16047 179.9
[M+K]+ 329.08981 173.2
[M+H-H2O]+ 273.12391 158.2
[M+HCOO]- 335.12485 185.5
[M+CH3COO]- 349.14050 206.9
[M+Na-2H]- 311.10132 169.9
[M]+ 290.12610 170.9
[M]- 290.12720 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