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]+ 435.155076 204.0
[M+Na]+ 457.137018 204.4
[M-H]- 433.140524 213.3
[M+NH4]+ 452.181623 210.8
[M+K]+ 473.110958 198.3
[M+H-H2O]+ 417.145060 196.6
[M+HCOO]- 479.146001 227.2
[M+CH3COO]- 493.161651 225.2
[M+Na-2H]- 455.122466 207.2
[M]+ 434.14725142 205.6
[M]- 434.14834858 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.