CID 63362

2-(2-hydroxy-3-trichloropropyl)-3-(o-tolyl)-4(3h)-quinazolinone hydrochloride

Structural Information

Molecular Formula
C18H15Cl3N2O2
SMILES
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C18H15Cl3N2O2/c1-11-6-2-5-9-14(11)23-16(10-15(24)18(19,20)21)22-13-8-4-3-7-12(13)17(23)25/h2-9,15,24H,10H2,1H3
InChIKey
YKBYIOXJKOKJPI-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)-2-(3,3,3-trichloro-2-hydroxypropyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.02718 184.1
[M+Na]+ 419.00912 194.6
[M-H]- 395.01262 186.3
[M+NH4]+ 414.05372 194.8
[M+K]+ 434.98306 186.9
[M+H-H2O]+ 379.01716 176.6
[M+HCOO]- 441.01810 185.6
[M+CH3COO]- 455.03375 192.9
[M+Na-2H]- 416.99457 187.4
[M]+ 396.01935 188.8
[M]- 396.02045 188.8
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.