CID 6435937

Brn 5629017

Structural Information

Molecular Formula
C22H15BrClN3O
SMILES
C1=CC=C(C=C1)NN2C(=NC3=C(C2=O)C=C(C=C3)Br)/C=C/C4=CC=CC=C4Cl
InChI
InChI=1S/C22H15BrClN3O/c23-16-11-12-20-18(14-16)22(28)27(26-17-7-2-1-3-8-17)21(25-20)13-10-15-6-4-5-9-19(15)24/h1-14,26H/b13-10+
InChIKey
LYTDUDJJIGIMTO-JLHYYAGUSA-N
Compound name
3-anilino-6-bromo-2-[(E)-2-(2-chlorophenyl)ethenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0087 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.01598 196.7
[M+Na]+ 473.99792 209.2
[M-H]- 450.00142 206.6
[M+NH4]+ 469.04252 208.3
[M+K]+ 489.97186 193.1
[M+H-H2O]+ 434.00596 192.6
[M+HCOO]- 496.00690 210.9
[M+CH3COO]- 510.02255 207.8
[M+Na-2H]- 471.98337 202.8
[M]+ 451.00815 217.1
[M]- 451.00925 217.1
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.