CID 3057635

74101-57-8

Structural Information

Molecular Formula
C16H11BrN2O3
SMILES
CC1=NC2=C(C=CC(=C2)C(=O)O)C(=O)N1C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H11BrN2O3/c1-9-18-14-8-10(16(21)22)2-7-13(14)15(20)19(9)12-5-3-11(17)4-6-12/h2-8H,1H3,(H,21,22)
InChIKey
PZFNWJRIDUIPNN-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-methyl-4-oxoquinazoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.9953 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.00258 170.4
[M+Na]+ 380.98452 183.4
[M-H]- 356.98802 177.4
[M+NH4]+ 376.02912 184.9
[M+K]+ 396.95846 170.9
[M+H-H2O]+ 340.99256 168.2
[M+HCOO]- 402.99350 187.1
[M+CH3COO]- 417.00915 183.4
[M+Na-2H]- 378.96997 176.2
[M]+ 357.99475 190.6
[M]- 357.99585 190.6
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.