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 180.2
[M+Na]+ 378.10604 184.5
[M-H]- 354.10954 186.8
[M+NH4]+ 373.15064 189.4
[M+K]+ 394.07998 178.9
[M+H-H2O]+ 338.11408 174.8
[M+HCOO]- 400.11502 199.8
[M+CH3COO]- 414.13067 210.5
[M+Na-2H]- 376.09149 187.0
[M]+ 355.11627 180.2
[M]- 355.11737 180.2
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.