CID 162345330

Ns00133466

Structural Information

Molecular Formula
C22H22ClN3O5
SMILES
COCCOC1=C(C(=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3Cl)C#C)O)OCCOC
InChI
InChI=1S/C22H22ClN3O5/c1-4-14-6-5-7-16(18(14)23)26-22-15-12-17(30-10-8-28-2)21(31-11-9-29-3)20(27)19(15)24-13-25-22/h1,5-7,12-13,27H,8-11H2,2-3H3,(H,24,25,26)
InChIKey
MSOUQILINCRFSJ-UHFFFAOYSA-N
Compound name
4-(2-chloro-3-ethynylanilino)-6,7-bis(2-methoxyethoxy)quinazolin-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.1248 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.132076 199.5
[M+Na]+ 466.114018 209.9
[M-H]- 442.117524 200.1
[M+NH4]+ 461.158623 205.7
[M+K]+ 482.087958 202.3
[M+H-H2O]+ 426.122060 183.6
[M+HCOO]- 488.123001 208.5
[M+CH3COO]- 502.138651 233.8
[M+Na-2H]- 464.099466 200.8
[M]+ 443.12425142 202.2
[M]- 443.12534858 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.