CID 63717

4(3h)-quinazolinone, 3-(5-chloro-4-nitro-o-tolyl)-2-methyl-, hydrochloride

Structural Information

Molecular Formula
C16H12ClN3O3
SMILES
CC1=CC(=C(C=C1N2C(=NC3=CC=CC=C3C2=O)C)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H12ClN3O3/c1-9-7-15(20(22)23)12(17)8-14(9)19-10(2)18-13-6-4-3-5-11(13)16(19)21/h3-8H,1-2H3
InChIKey
DTVPIGISJGNENX-UHFFFAOYSA-N
Compound name
3-(5-chloro-2-methyl-4-nitrophenyl)-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

329.05673 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.06401 173.3
[M+Na]+ 352.04595 184.2
[M-H]- 328.04945 179.1
[M+NH4]+ 347.09055 185.9
[M+K]+ 368.01989 174.1
[M+H-H2O]+ 312.05399 168.9
[M+HCOO]- 374.05493 190.4
[M+CH3COO]- 388.07058 204.6
[M+Na-2H]- 350.03140 180.0
[M]+ 329.05618 176.5
[M]- 329.05728 176.5
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.