CID 6435988

6-bromo-3-(4-methylphenyl)-2-(2-(2-phenyl-1h-indol-3-yl)ethenyl)-4(3h)-quinazolinone

Structural Information

Molecular Formula
C31H22BrN3O
SMILES
CC1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)Br)/C=C/C4=C(NC5=CC=CC=C54)C6=CC=CC=C6
InChI
InChI=1S/C31H22BrN3O/c1-20-11-14-23(15-12-20)35-29(33-28-17-13-22(32)19-26(28)31(35)36)18-16-25-24-9-5-6-10-27(24)34-30(25)21-7-3-2-4-8-21/h2-19,34H,1H3/b18-16+
InChIKey
IWZWVZDXIUSFKR-FBMGVBCBSA-N
Compound name
6-bromo-3-(4-methylphenyl)-2-[(E)-2-(2-phenyl-1H-indol-3-yl)ethenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.0946 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.10188 229.4
[M+Na]+ 554.08382 241.4
[M-H]- 530.08732 241.2
[M+NH4]+ 549.12842 237.5
[M+K]+ 570.05776 225.2
[M+H-H2O]+ 514.09186 224.0
[M+HCOO]- 576.09280 243.7
[M+CH3COO]- 590.10845 238.1
[M+Na-2H]- 552.06927 230.6
[M]+ 531.09405 247.8
[M]- 531.09515 247.8
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.