CID 112572

Einecs 263-898-5

Structural Information

Molecular Formula
C21H24ClN5O5
SMILES
CC1CC(N(C2=C1C=C(C(=C2)C)N=NC3=C(C=C(C=C3Cl)[N+](=O)[O-])[N+](=O)[O-])CCO)(C)C
InChI
InChI=1S/C21H24ClN5O5/c1-12-7-18-15(13(2)11-21(3,4)25(18)5-6-28)10-17(12)23-24-20-16(22)8-14(26(29)30)9-19(20)27(31)32/h7-10,13,28H,5-6,11H2,1-4H3
InChIKey
NPSSNNKRWJZRQW-UHFFFAOYSA-N
Compound name
2-[6-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

461.1466 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.153876 208.8
[M+Na]+ 484.135818 213.5
[M-H]- 460.139324 215.3
[M+NH4]+ 479.180423 217.7
[M+K]+ 500.109758 201.5
[M+H-H2O]+ 444.143860 208.8
[M+HCOO]- 506.144801 225.9
[M+CH3COO]- 520.160451 231.9
[M+Na-2H]- 482.121266 214.6
[M]+ 461.14605142 210.0
[M]- 461.14714858 210.0
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.