CID 9549295

Krn-633

Structural Information

Molecular Formula
C20H21ClN4O4
SMILES
CCCNC(=O)NC1=C(C=C(C=C1)OC2=NC=NC3=CC(=C(C=C32)OC)OC)Cl
InChI
InChI=1S/C20H21ClN4O4/c1-4-7-22-20(26)25-15-6-5-12(8-14(15)21)29-19-13-9-17(27-2)18(28-3)10-16(13)23-11-24-19/h5-6,8-11H,4,7H2,1-3H3,(H2,22,25,26)
InChIKey
VPBYZLCHOKSGRX-UHFFFAOYSA-N
Compound name
1-[2-chloro-4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-propylurea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

41
References

1093
Patents

416.12512 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.13240 196.8
[M+Na]+ 439.11434 204.9
[M-H]- 415.11784 201.9
[M+NH4]+ 434.15894 205.9
[M+K]+ 455.08828 200.0
[M+H-H2O]+ 399.12238 186.5
[M+HCOO]- 461.12332 213.4
[M+CH3COO]- 475.13897 229.8
[M+Na-2H]- 437.09979 201.1
[M]+ 416.12457 204.7
[M]- 416.12567 204.7
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