CID 3065907

Brn 6006314

Structural Information

Molecular Formula
C18H17N3O5
SMILES
CC(C1=CC=C(C=C1)NC2=NC3=C(C=C(C=C3)[N+](=O)[O-])OC2)C(=O)OC
InChI
InChI=1S/C18H17N3O5/c1-11(18(22)25-2)12-3-5-13(6-4-12)19-17-10-26-16-9-14(21(23)24)7-8-15(16)20-17/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKey
SNTJMIOVHGWJHA-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(7-nitro-2H-1,4-benzoxazin-3-yl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.11682 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.12410 179.1
[M+Na]+ 378.10604 192.5
[M+NH4]+ 373.15064 185.3
[M+K]+ 394.07998 189.8
[M-H]- 354.10954 185.3
[M+Na-2H]- 376.09149 185.1
[M]+ 355.11627 182.5
[M]- 355.11737 182.5
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.