CID 103228

Dtxsid5070230

Structural Information

Molecular Formula
C24H22N2O6
SMILES
C1=CC=C(C=C1)C(=O)OCCN(CCOC(=O)C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H22N2O6/c27-23(19-8-3-1-4-9-19)31-16-14-25(21-12-7-13-22(18-21)26(29)30)15-17-32-24(28)20-10-5-2-6-11-20/h1-13,18H,14-17H2
InChIKey
MTUKXZOCDANANT-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-3-nitroanilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.1478 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15508 204.0
[M+Na]+ 457.13702 204.4
[M-H]- 433.14052 213.3
[M+NH4]+ 452.18162 210.8
[M+K]+ 473.11096 198.3
[M+H-H2O]+ 417.14506 196.6
[M+HCOO]- 479.14600 227.2
[M+CH3COO]- 493.16165 225.2
[M+Na-2H]- 455.12247 207.2
[M]+ 434.14725 205.6
[M]- 434.14835 205.6
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.