CID 3065902

Brn 6002241

Structural Information

Molecular Formula
C17H15N3O5
SMILES
COC(=O)CC1=CC=C(C=C1)NC2=NC3=C(C=CC(=C3)[N+](=O)[O-])OC2
InChI
InChI=1S/C17H15N3O5/c1-24-17(21)8-11-2-4-12(5-3-11)18-16-10-25-15-7-6-13(20(22)23)9-14(15)19-16/h2-7,9H,8,10H2,1H3,(H,18,19)
InChIKey
LCBNLRYAWBUXCY-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(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

341.10117 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.10845 175.8
[M+Na]+ 364.09039 180.9
[M-H]- 340.09389 182.5
[M+NH4]+ 359.13499 185.7
[M+K]+ 380.06433 174.8
[M+H-H2O]+ 324.09843 170.3
[M+HCOO]- 386.09937 196.8
[M+CH3COO]- 400.11502 206.8
[M+Na-2H]- 362.07584 184.2
[M]+ 341.10062 176.0
[M]- 341.10172 176.0
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.