CID 504595

Isobutyl n-[(7-isopropyl-4-oxo-3,1-benzoxazin-2-yl)amino]carbamate

Structural Information

Molecular Formula
C16H21N3O4
SMILES
CC(C)COC(=O)NNC1=NC2=C(C=CC(=C2)C(C)C)C(=O)O1
InChI
InChI=1S/C16H21N3O4/c1-9(2)8-22-16(21)19-18-15-17-13-7-11(10(3)4)5-6-12(13)14(20)23-15/h5-7,9-10H,8H2,1-4H3,(H,17,18)(H,19,21)
InChIKey
PSMLJZZJEDJMHX-UHFFFAOYSA-N
Compound name
2-methylpropyl N-[(4-oxo-7-propan-2-yl-3,1-benzoxazin-2-yl)amino]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.1532 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16048 175.8
[M+Na]+ 342.14242 182.1
[M-H]- 318.14592 179.8
[M+NH4]+ 337.18702 188.1
[M+K]+ 358.11636 181.4
[M+H-H2O]+ 302.15046 167.3
[M+HCOO]- 364.15140 195.8
[M+CH3COO]- 378.16705 214.6
[M+Na-2H]- 340.12787 179.4
[M]+ 319.15265 180.1
[M]- 319.15375 180.1
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.