CID 16045730

183320-29-8

Structural Information

Molecular Formula
C21H21N3O4
SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCO
InChI
InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(28-10-9-26-2)20(27-8-7-25)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)
InChIKey
MTLKTHNRZJKPRP-UHFFFAOYSA-N
Compound name
2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

71
Patents

379.1532 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.16048 193.2
[M+Na]+ 402.14242 206.4
[M+NH4]+ 397.18702 195.5
[M+K]+ 418.11636 195.6
[M-H]- 378.14592 188.1
[M+Na-2H]- 400.12787 196.2
[M]+ 379.15265 192.8
[M]- 379.15375 192.8
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