CID 3065925

Methyl 4-((2-methyl-6-nitro-2h-1,4-benzoxazin-3-yl)amino)benzeneacetate

Structural Information

Molecular Formula
C18H17N3O5
SMILES
CC1C(=NC2=C(O1)C=CC(=C2)[N+](=O)[O-])NC3=CC=C(C=C3)CC(=O)OC
InChI
InChI=1S/C18H17N3O5/c1-11-18(19-13-5-3-12(4-6-13)9-17(22)25-2)20-15-10-14(21(23)24)7-8-16(15)26-11/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKey
LXLRCLCUMILLBZ-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(2-methyl-6-nitro-2H-1,4-benzoxazin-3-yl)amino]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.11682 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12410 181.3
[M+Na]+ 378.10604 186.8
[M-H]- 354.10954 188.2
[M+NH4]+ 373.15064 190.9
[M+K]+ 394.07998 180.6
[M+H-H2O]+ 338.11408 175.8
[M+HCOO]- 400.11502 201.8
[M+CH3COO]- 414.13067 211.0
[M+Na-2H]- 376.09149 188.4
[M]+ 355.11627 182.3
[M]- 355.11737 182.3
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.