CID 7275237

853318-85-1

Structural Information

Molecular Formula
C17H13BrClN3O2
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C17H13BrClN3O2/c1-10-6-12(19)3-5-14(10)21-16(23)8-22-9-20-15-4-2-11(18)7-13(15)17(22)24/h2-7,9H,8H2,1H3,(H,21,23)
InChIKey
DKIHEQVOYTZSCQ-UHFFFAOYSA-N
Compound name
2-(6-bromo-4-oxoquinazolin-3-yl)-N-(4-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.98798 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.99526 179.9
[M+Na]+ 427.97720 193.3
[M-H]- 403.98070 187.8
[M+NH4]+ 423.02180 194.0
[M+K]+ 443.95114 179.0
[M+H-H2O]+ 387.98524 177.4
[M+HCOO]- 449.98618 194.1
[M+CH3COO]- 464.00183 192.5
[M+Na-2H]- 425.96265 185.8
[M]+ 404.98743 202.3
[M]- 404.98853 202.3
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.