CID 5328969

(2e)-n-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide

Structural Information

Molecular Formula
C20H20BrN5O
SMILES
CN(C)C/C=C/C(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
InChI
InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
InChIKey
ZCIXBBSRVLSRJQ-QPJJXVBHSA-N
Compound name
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

22
Patents

425.0851 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.09238 190.4
[M+Na]+ 448.07432 198.2
[M-H]- 424.07782 198.2
[M+NH4]+ 443.11892 202.0
[M+K]+ 464.04826 185.1
[M+H-H2O]+ 408.08236 185.2
[M+HCOO]- 470.08330 210.1
[M+CH3COO]- 484.09895 231.7
[M+Na-2H]- 446.05977 196.9
[M]+ 425.08455 209.1
[M]- 425.08565 209.1
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