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]+ 330.10038 173.3
[M+Na]+ 352.08232 182.0
[M-H]- 328.08582 176.8
[M+NH4]+ 347.12692 185.3
[M+K]+ 368.05626 174.9
[M+H-H2O]+ 312.09036 164.2
[M+HCOO]- 374.09130 188.2
[M+CH3COO]- 388.10695 183.4
[M+Na-2H]- 350.06777 179.4
[M]+ 329.09255 175.6
[M]- 329.09365 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.