CID 509548

Chembl566590

Structural Information

Molecular Formula
C16H15BrN4
SMILES
C1=CC(=CC=C1CCNC2=NC=NC3=C2C=C(C=C3)N)Br
InChI
InChI=1S/C16H15BrN4/c17-12-3-1-11(2-4-12)7-8-19-16-14-9-13(18)5-6-15(14)20-10-21-16/h1-6,9-10H,7-8,18H2,(H,19,20,21)
InChIKey
DOFNBYNJSFTVKW-UHFFFAOYSA-N
Compound name
4-N-[2-(4-bromophenyl)ethyl]quinazoline-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

342.048 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.05528 169.8
[M+Na]+ 365.03722 180.2
[M-H]- 341.04072 176.6
[M+NH4]+ 360.08182 184.5
[M+K]+ 381.01116 166.3
[M+H-H2O]+ 325.04526 166.3
[M+HCOO]- 387.04620 189.4
[M+CH3COO]- 401.06185 181.9
[M+Na-2H]- 363.02267 178.5
[M]+ 342.04745 186.8
[M]- 342.04855 186.8
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

No patent data available for this compound.