CID 63184

108664-81-9

Structural Information

Molecular Formula
C17H13ClN2O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CC(C=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O2/c18-14-7-5-12(6-8-14)13(10-21)9-20-11-19-16-4-2-1-3-15(16)17(20)22/h1-8,10-11,13H,9H2
InChIKey
LEIQYZNGRYSBJF-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-(4-oxoquinazolin-3-yl)propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.06656 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07384 168.9
[M+Na]+ 335.05578 179.1
[M-H]- 311.05928 173.8
[M+NH4]+ 330.10038 182.5
[M+K]+ 351.02972 172.3
[M+H-H2O]+ 295.06382 159.6
[M+HCOO]- 357.06476 184.3
[M+CH3COO]- 371.08041 180.2
[M+Na-2H]- 333.04123 174.7
[M]+ 312.06601 172.8
[M]- 312.06711 172.8
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.