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
2
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]+ 462.15388 208.8
[M+Na]+ 484.13582 213.5
[M-H]- 460.13932 215.3
[M+NH4]+ 479.18042 217.7
[M+K]+ 500.10976 201.5
[M+H-H2O]+ 444.14386 208.8
[M+HCOO]- 506.14480 225.9
[M+CH3COO]- 520.16045 231.9
[M+Na-2H]- 482.12127 214.6
[M]+ 461.14605 210.0
[M]- 461.14715 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.