CID 77098

Santoflex b

Structural Information

Molecular Formula

C₁₈H₁₉N

SMILES

CC1=CC(NC2=C1C=C(C=C2)C3=CC=CC=C3)(C)C

InChI

InChI=1S/C18H19N/c1-13-12-18(2,3)19-17-10-9-15(11-16(13)17)14-7-5-4-6-8-14/h4-12,19H,1-3H3

InChIKey

XKBGEVHKVFIMLY-UHFFFAOYSA-N

Compound name

2,2,4-trimethyl-6-phenyl-1H-quinoline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 490
Patents: 249.15175 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	250.159026	159.5
[M+Na]+	272.140968	168.4
[M-H]-	248.144474	164.7
[M+NH4]+	267.185573	178.1
[M+K]+	288.114908	162.1
[M+H-H2O]+	232.149010	151.5
[M+HCOO]-	294.149951	178.2
[M+CH3COO]-	308.165601	171.3
[M+Na-2H]-	270.126416	165.9
[M]+	249.15120142	157.4
[M]-	249.15229858	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe