CID 169308

31501-01-6

Structural Information

Molecular Formula
C27H26ClN5O7
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C27H26ClN5O7/c1-18(34)39-14-12-32(13-15-40-19(2)35)21-8-11-25(26(17-21)29-27(36)20-6-4-3-5-7-20)31-30-24-10-9-22(33(37)38)16-23(24)28/h3-11,16-17H,12-15H2,1-2H3,(H,29,36)
InChIKey
VICMHNHXHZSEJF-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-3-benzamido-4-[(2-chloro-4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.1521 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.15938 234.9
[M+Na]+ 590.14132 235.0
[M-H]- 566.14482 246.8
[M+NH4]+ 585.18592 237.9
[M+K]+ 606.11526 230.0
[M+H-H2O]+ 550.14936 226.9
[M+HCOO]- 612.15030 257.8
[M+CH3COO]- 626.16595 260.2
[M+Na-2H]- 588.12677 236.5
[M]+ 567.15155 241.9
[M]- 567.15265 241.9
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.