CID 4076845

284682-49-1

Structural Information

Molecular Formula
C17H10BrN3O2
SMILES
C1=CC(=CC=C1C#N)C(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C17H10BrN3O2/c18-13-5-6-15-14(7-13)17(23)21(10-20-15)9-16(22)12-3-1-11(8-19)2-4-12/h1-7,10H,9H2
InChIKey
KMLCCNPHXSWWMJ-UHFFFAOYSA-N
Compound name
4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.99564 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.00292 174.0
[M+Na]+ 389.98486 188.1
[M-H]- 365.98836 178.3
[M+NH4]+ 385.02946 186.5
[M+K]+ 405.95880 173.5
[M+H-H2O]+ 349.99290 164.4
[M+HCOO]- 411.99384 190.2
[M+CH3COO]- 426.00949 184.7
[M+Na-2H]- 387.97031 179.2
[M]+ 366.99509 186.9
[M]- 366.99619 186.9
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.