CID 15955775

5-methyl-2-[methyl(2-pyridylmethyl)amino]-4h-3,1-benzoxazin-4-one

Structural Information

Molecular Formula
C22H29N3O6
SMILES
CC1=C(C=CC2=C1C(=O)OC(=N2)NC3(CC3)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C22H29N3O6/c1-12-13(24-19(28)31-21(5,6)7)8-9-14-15(12)16(26)29-18(23-14)25-22(10-11-22)17(27)30-20(2,3)4/h8-9H,10-11H2,1-7H3,(H,23,25)(H,24,28)
InChIKey
QSQMOJIPHRYDPW-UHFFFAOYSA-N
Compound name
tert-butyl 1-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.20563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21291 203.5
[M+Na]+ 454.19485 211.4
[M-H]- 430.19835 211.1
[M+NH4]+ 449.23945 209.0
[M+K]+ 470.16879 210.4
[M+H-H2O]+ 414.20289 197.0
[M+HCOO]- 476.20383 219.4
[M+CH3COO]- 490.21948 234.6
[M+Na-2H]- 452.18030 209.2
[M]+ 431.20508 213.5
[M]- 431.20618 213.5
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

No patent data available for this compound.