CID 5329048

N-demethyl vandetanib

Structural Information

Molecular Formula
C21H22BrFN4O2
SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C(C=C(C=C3)Br)F)OCC4CCNCC4
InChI
InChI=1S/C21H22BrFN4O2/c1-28-19-9-15-18(10-20(19)29-11-13-4-6-24-7-5-13)25-12-26-21(15)27-17-3-2-14(22)8-16(17)23/h2-3,8-10,12-13,24H,4-7,11H2,1H3,(H,25,26,27)
InChIKey
HTCPERSEGREUFC-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

135
Patents

460.09103 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.09831 201.7
[M+Na]+ 483.08025 209.5
[M-H]- 459.08375 207.0
[M+NH4]+ 478.12485 209.7
[M+K]+ 499.05419 195.5
[M+H-H2O]+ 443.08829 195.7
[M+HCOO]- 505.08923 212.8
[M+CH3COO]- 519.10488 209.8
[M+Na-2H]- 481.06570 205.1
[M]+ 460.09048 216.2
[M]- 460.09158 216.2
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