CID 3008601

Schembl6751096

Structural Information

Molecular Formula

C₁₈H₁₈N₄O₂

SMILES

CC1=CC(=CC(=C1)C(=O)OCC2=CC3=C(C=C2)N=C(N=C3N)N)C

InChI

InChI=1S/C18H18N4O2/c1-10-5-11(2)7-13(6-10)17(23)24-9-12-3-4-15-14(8-12)16(19)22-18(20)21-15/h3-8H,9H2,1-2H3,(H4,19,20,21,22)

InChIKey

KNSDDLROLPQGQN-UHFFFAOYSA-N

Compound name

(2,4-diaminoquinazolin-6-yl)methyl 3,5-dimethylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 322.14297 Da
Monoisotopic Mass: 2.9
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]+	323.15025	178.5
[M+Na]+	345.13219	187.5
[M-H]-	321.13569	183.4
[M+NH4]+	340.17679	190.4
[M+K]+	361.10613	182.1
[M+H-H2O]+	305.14023	168.7
[M+HCOO]-	367.14117	198.9
[M+CH3COO]-	381.15682	215.7
[M+Na-2H]-	343.11764	181.9
[M]+	322.14242	178.9
[M]-	322.14352	178.9

Literature stripe

literature stripe

Patent stripe

patents stripe