CID 112579

Einecs 263-907-2

Structural Information

Molecular Formula
C22H28ClN3O3S
SMILES
CC1CC(N(C2=C1C=C(C(=C2)C)N=NC3=C(C=C(C=C3)S(=O)(=O)C)Cl)CCO)(C)C
InChI
InChI=1S/C22H28ClN3O3S/c1-14-10-21-17(15(2)13-22(3,4)26(21)8-9-27)12-20(14)25-24-19-7-6-16(11-18(19)23)30(5,28)29/h6-7,10-12,15,27H,8-9,13H2,1-5H3
InChIKey
HOOCPUZKGIXXDM-UHFFFAOYSA-N
Compound name
2-[6-[(2-chloro-4-methylsulfonylphenyl)diazenyl]-2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.154 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.16128 204.7
[M+Na]+ 472.14322 214.0
[M-H]- 448.14672 212.2
[M+NH4]+ 467.18782 217.6
[M+K]+ 488.11716 208.0
[M+H-H2O]+ 432.15126 197.1
[M+HCOO]- 494.15220 215.0
[M+CH3COO]- 508.16785 238.2
[M+Na-2H]- 470.12867 206.8
[M]+ 449.15345 212.5
[M]- 449.15455 212.5
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.