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]+ 356.124096 180.2
[M+Na]+ 378.106038 184.5
[M-H]- 354.109544 186.8
[M+NH4]+ 373.150643 189.4
[M+K]+ 394.079978 178.9
[M+H-H2O]+ 338.114080 174.8
[M+HCOO]- 400.115021 199.8
[M+CH3COO]- 414.130671 210.5
[M+Na-2H]- 376.091486 187.0
[M]+ 355.11627142 180.2
[M]- 355.11736858 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.