CID 509559

Chembl565346

Structural Information

Molecular Formula
C19H18N4O
SMILES
C#CCOC1=CC=C(C=C1)CCNC2=NC=NC3=C2C=C(C=C3)N
InChI
InChI=1S/C19H18N4O/c1-2-11-24-16-6-3-14(4-7-16)9-10-21-19-17-12-15(20)5-8-18(17)22-13-23-19/h1,3-8,12-13H,9-11,20H2,(H,21,22,23)
InChIKey
YSZMMQFUXBYUBG-UHFFFAOYSA-N
Compound name
4-N-[2-(4-prop-2-ynoxyphenyl)ethyl]quinazoline-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

318.14807 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15535 178.2
[M+Na]+ 341.13729 187.3
[M-H]- 317.14079 179.0
[M+NH4]+ 336.18189 187.8
[M+K]+ 357.11123 178.5
[M+H-H2O]+ 301.14533 161.8
[M+HCOO]- 363.14627 193.2
[M+CH3COO]- 377.16192 185.7
[M+Na-2H]- 339.12274 182.6
[M]+ 318.14752 172.0
[M]- 318.14862 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe