CID 24212913

65971-04-2

Structural Information

Molecular Formula
C17H16ClN3O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CC(CNC3=CC(=CC=C3)Cl)O
InChI
InChI=1S/C17H16ClN3O2/c18-12-4-3-5-13(8-12)19-9-14(22)10-21-11-20-16-7-2-1-6-15(16)17(21)23/h1-8,11,14,19,22H,9-10H2
InChIKey
AMKXALWPCTUCCS-UHFFFAOYSA-N
Compound name
3-[3-(3-chloroanilino)-2-hydroxypropyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0931 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.100376 173.3
[M+Na]+ 352.082318 182.0
[M-H]- 328.085824 176.8
[M+NH4]+ 347.126923 185.3
[M+K]+ 368.056258 174.9
[M+H-H2O]+ 312.090360 164.2
[M+HCOO]- 374.091301 188.2
[M+CH3COO]- 388.106951 183.4
[M+Na-2H]- 350.067766 179.4
[M]+ 329.09255142 175.6
[M]- 329.09364858 175.6
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.