CID 3065906

Brn 6009586

Structural Information

Molecular Formula
C19H19N3O5
SMILES
CC1C(=NC2=C(O1)C=CC(=C2)[N+](=O)[O-])NC3=CC=C(C=C3)C(C)C(=O)OC
InChI
InChI=1S/C19H19N3O5/c1-11(19(23)26-3)13-4-6-14(7-5-13)20-18-12(2)27-17-9-8-15(22(24)25)10-16(17)21-18/h4-12H,1-3H3,(H,20,21)
InChIKey
LVJAGIDKRGIEHV-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(2-methyl-6-nitro-2H-1,4-benzoxazin-3-yl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.13248 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13976 185.5
[M+Na]+ 392.12170 190.3
[M-H]- 368.12520 192.3
[M+NH4]+ 387.16630 194.5
[M+K]+ 408.09564 184.5
[M+H-H2O]+ 352.12974 180.1
[M+HCOO]- 414.13068 204.8
[M+CH3COO]- 428.14633 214.8
[M+Na-2H]- 390.10715 191.1
[M]+ 369.13193 186.2
[M]- 369.13303 186.2
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.