CID 3065910

Brn 6023928

Structural Information

Molecular Formula
C24H18ClN3O6
SMILES
COC(=O)CC1=CC=C(C=C1)N(C2=NC3=C(C=C(C=C3)[N+](=O)[O-])OC2)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H18ClN3O6/c1-33-23(29)12-15-2-8-18(9-3-15)27(24(30)16-4-6-17(25)7-5-16)22-14-34-21-13-19(28(31)32)10-11-20(21)26-22/h2-11,13H,12,14H2,1H3
InChIKey
QZGHTFNIBXUCDD-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(4-chlorobenzoyl)-(7-nitro-2H-1,4-benzoxazin-3-yl)amino]phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.0884 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.09568 211.1
[M+Na]+ 502.07762 214.7
[M-H]- 478.08112 221.3
[M+NH4]+ 497.12222 215.8
[M+K]+ 518.05156 208.4
[M+H-H2O]+ 462.08566 204.0
[M+HCOO]- 524.08660 225.7
[M+CH3COO]- 538.10225 233.1
[M+Na-2H]- 500.06307 215.3
[M]+ 479.08785 214.9
[M]- 479.08895 214.9
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.