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]+ 356.124096 181.3
[M+Na]+ 378.106038 186.8
[M-H]- 354.109544 188.2
[M+NH4]+ 373.150643 190.9
[M+K]+ 394.079978 180.6
[M+H-H2O]+ 338.114080 175.8
[M+HCOO]- 400.115021 201.8
[M+CH3COO]- 414.130671 211.0
[M+Na-2H]- 376.091486 188.4
[M]+ 355.11627142 182.3
[M]- 355.11736858 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.