CID 109603

Einecs 268-752-4

Structural Information

Molecular Formula
C24H28ClN5O7
SMILES
CCOC(=O)CCN(CCC(=O)OCC)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)C
InChI
InChI=1S/C24H28ClN5O7/c1-4-36-23(32)10-12-29(13-11-24(33)37-5-2)17-6-9-21(22(15-17)26-16(3)31)28-27-20-8-7-18(30(34)35)14-19(20)25/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,31)
InChIKey
UBJAEZNYIDXOAJ-UHFFFAOYSA-N
Compound name
ethyl 3-[3-acetamido-4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(3-ethoxy-3-oxopropyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.1677 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.17498 227.5
[M+Na]+ 556.15692 228.5
[M-H]- 532.16042 236.7
[M+NH4]+ 551.20152 245.8
[M+K]+ 572.13086 223.9
[M+H-H2O]+ 516.16496 221.3
[M+HCOO]- 578.16590 246.2
[M+CH3COO]- 592.18155 255.5
[M+Na-2H]- 554.14237 228.0
[M]+ 533.16715 236.1
[M]- 533.16825 236.1
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.