CID 11414799

Verubulin

Structural Information

Molecular Formula

C₁₇H₁₇N₃O

SMILES

CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC

InChI

InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

InChIKey

SNHCRNMVYDHVDT-UHFFFAOYSA-N

Compound name

N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 30
References: 299
Patents: 279.13718 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]+	280.14446	165.7
[M+Na]+	302.12640	174.3
[M-H]-	278.12990	172.1
[M+NH4]+	297.17100	180.3
[M+K]+	318.10034	170.3
[M+H-H2O]+	262.13444	155.4
[M+HCOO]-	324.13538	187.7
[M+CH3COO]-	338.15103	177.5
[M+Na-2H]-	300.11185	172.9
[M]+	279.13663	168.5
[M]-	279.13773	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe