CID 501272

Schembl5356890

Structural Information

Molecular Formula

C₁₇H₁₈N₄O₂

SMILES

COC1=C(C=C(C=C1)CC2=CC3=C(C=C2)N=C(N=C3N)N)OC

InChI

InChI=1S/C17H18N4O2/c1-22-14-6-4-11(9-15(14)23-2)7-10-3-5-13-12(8-10)16(18)21-17(19)20-13/h3-6,8-9H,7H2,1-2H3,(H4,18,19,20,21)

InChIKey

YBVXQBMZZAAIAC-UHFFFAOYSA-N

Compound name

6-[(3,4-dimethoxyphenyl)methyl]quinazoline-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 310.14297 Da
Monoisotopic Mass: 2.7
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]+	311.15025	174.4
[M+Na]+	333.13219	183.8
[M-H]-	309.13569	179.2
[M+NH4]+	328.17679	186.8
[M+K]+	349.10613	178.6
[M+H-H2O]+	293.14023	164.4
[M+HCOO]-	355.14117	195.9
[M+CH3COO]-	369.15682	213.1
[M+Na-2H]-	331.11764	179.4
[M]+	310.14242	175.7
[M]-	310.14352	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe