CID 63759

27945-54-6

Structural Information

Molecular Formula
C17H15BrN2O2
SMILES
CC1=CC(=CC(=C1O)C)N2C(=NC3=C(C2=O)C=C(C=C3)Br)C
InChI
InChI=1S/C17H15BrN2O2/c1-9-6-13(7-10(2)16(9)21)20-11(3)19-15-5-4-12(18)8-14(15)17(20)22/h4-8,21H,1-3H3
InChIKey
PBXWMYRTSVLMAI-UHFFFAOYSA-N
Compound name
6-bromo-3-(4-hydroxy-3,5-dimethylphenyl)-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.03168 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.03896 174.0
[M+Na]+ 381.02090 188.6
[M-H]- 357.02440 181.5
[M+NH4]+ 376.06550 189.4
[M+K]+ 396.99484 175.4
[M+H-H2O]+ 341.02894 171.9
[M+HCOO]- 403.02988 190.9
[M+CH3COO]- 417.04553 187.4
[M+Na-2H]- 379.00635 178.8
[M]+ 358.03113 195.2
[M]- 358.03223 195.2
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.