CID 88896

21429-43-6

Structural Information

Molecular Formula
C24H27ClN6O10
SMILES
CCOC1=C(C=C(C(=C1)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C)N(CCOC(=O)C)CCOC(=O)C
InChI
InChI=1S/C24H27ClN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)
InChIKey
COHDSNUKFGNOIB-UHFFFAOYSA-N
Compound name
2-[5-acetamido-N-(2-acetyloxyethyl)-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-ethoxyanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.1477 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.15498 244.1
[M+Na]+ 617.13692 260.0
[M-H]- 593.14042 260.5
[M+NH4]+ 612.18152 261.5
[M+K]+ 633.11086 252.0
[M+H-H2O]+ 577.14496 234.1
[M+HCOO]- 639.14590 256.2
[M+CH3COO]- 653.16155 258.7
[M+Na-2H]- 615.12237 237.7
[M]+ 594.14715 233.6
[M]- 594.14825 233.6
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.