CID 13449003

100743-05-3

Structural Information

Molecular Formula

C₁₈H₁₅N₃O

SMILES

CC1=NN(C2=NC3=CC=CC=C3C(=C12)OC4=CC=CC=C4)C

InChI

InChI=1S/C18H15N3O/c1-12-16-17(22-13-8-4-3-5-9-13)14-10-6-7-11-15(14)19-18(16)21(2)20-12/h3-11H,1-2H3

InChIKey

AZVWDGSHKYBVLI-UHFFFAOYSA-N

Compound name

1,3-dimethyl-4-phenoxypyrazolo[3,4-b]quinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.12152 Da
Monoisotopic Mass: 3.9
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]+	290.128796	168.3
[M+Na]+	312.110738	180.5
[M-H]-	288.114244	174.0
[M+NH4]+	307.155343	184.0
[M+K]+	328.084678	173.9
[M+H-H2O]+	272.118780	158.3
[M+HCOO]-	334.119721	189.0
[M+CH3COO]-	348.135371	180.6
[M+Na-2H]-	310.096186	175.0
[M]+	289.12097142	172.7
[M]-	289.12206858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe