CID 59259095

Axt914

Structural Information

Molecular Formula
C27H23BrN2O2
SMILES
CC(C)C1=CC=C(C=C1)C2=NC(=O)N(C3=C2C=C(C=C3)OCC#C)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C27H23BrN2O2/c1-4-15-32-23-13-14-25-24(16-23)26(21-9-7-20(8-10-21)18(2)3)29-27(31)30(25)17-19-5-11-22(28)12-6-19/h1,5-14,16,18H,15,17H2,2-3H3
InChIKey
KIZITKARUSPCHY-UHFFFAOYSA-N
Compound name
1-[(4-bromophenyl)methyl]-4-(4-propan-2-ylphenyl)-6-prop-2-ynoxyquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

17
Patents

486.0943 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.10158 212.2
[M+Na]+ 509.08352 225.0
[M-H]- 485.08702 217.0
[M+NH4]+ 504.12812 220.0
[M+K]+ 525.05746 208.1
[M+H-H2O]+ 469.09156 201.3
[M+HCOO]- 531.09250 223.8
[M+CH3COO]- 545.10815 219.8
[M+Na-2H]- 507.06897 212.0
[M]+ 486.09375 225.4
[M]- 486.09485 225.4
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

patents stripe