CID 63939

4(3h)-quinazolinone, 6-bromo-3-(1h-indol-3-ylmethyl)-

Structural Information

Molecular Formula
C17H12BrN3O
SMILES
C1=CC=C2C(=C1)C(=CN2)CN3C=NC4=C(C3=O)C=C(C=C4)Br
InChI
InChI=1S/C17H12BrN3O/c18-12-5-6-16-14(7-12)17(22)21(10-20-16)9-11-8-19-15-4-2-1-3-13(11)15/h1-8,10,19H,9H2
InChIKey
KPSJDFSBBHIUJZ-UHFFFAOYSA-N
Compound name
6-bromo-3-(1H-indol-3-ylmethyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.01636 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.02364 173.7
[M+Na]+ 376.00558 188.1
[M-H]- 352.00908 180.7
[M+NH4]+ 371.05018 189.9
[M+K]+ 391.97952 174.1
[M+H-H2O]+ 336.01362 171.7
[M+HCOO]- 398.01456 191.3
[M+CH3COO]- 412.03021 186.8
[M+Na-2H]- 373.99103 181.2
[M]+ 353.01581 193.8
[M]- 353.01691 193.8
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.