CID 110205

68413-42-3

Structural Information

Molecular Formula
C21H23ClN4O6
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H23ClN4O6/c1-14-12-17(25(8-10-31-15(2)27)9-11-32-16(3)28)4-6-20(14)23-24-21-7-5-18(26(29)30)13-19(21)22/h4-7,12-13H,8-11H2,1-3H3
InChIKey
BDAQFSJXVZDVGC-UHFFFAOYSA-N
Compound name
2-[N-(2-acetyloxyethyl)-4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1306 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13788 210.1
[M+Na]+ 485.11982 213.7
[M-H]- 461.12332 219.9
[M+NH4]+ 480.16442 219.0
[M+K]+ 501.09376 208.4
[M+H-H2O]+ 445.12786 204.7
[M+HCOO]- 507.12880 233.9
[M+CH3COO]- 521.14445 240.7
[M+Na-2H]- 483.10527 211.9
[M]+ 462.13005 218.6
[M]- 462.13115 218.6
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.