CID 3065911

Brn 6026062

Structural Information

Molecular Formula
C25H20ClN3O6
SMILES
CC(C1=CC=C(C=C1)N(C2=NC3=C(C=CC(=C3)[N+](=O)[O-])OC2)C(=O)C4=CC=C(C=C4)Cl)C(=O)OC
InChI
InChI=1S/C25H20ClN3O6/c1-15(25(31)34-2)16-5-9-19(10-6-16)28(24(30)17-3-7-18(26)8-4-17)23-14-35-22-12-11-20(29(32)33)13-21(22)27-23/h3-13,15H,14H2,1-2H3
InChIKey
SXAFUTXAFHCNTD-UHFFFAOYSA-N
Compound name
methyl 2-[4-[(4-chlorobenzoyl)-(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

493.10406 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.11134 214.3
[M+Na]+ 516.09328 217.1
[M-H]- 492.09678 224.3
[M+NH4]+ 511.13788 218.3
[M+K]+ 532.06722 211.3
[M+H-H2O]+ 476.10132 207.3
[M+HCOO]- 538.10226 227.6
[M+CH3COO]- 552.11791 236.8
[M+Na-2H]- 514.07873 217.0
[M]+ 493.10351 217.9
[M]- 493.10461 217.9
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.