CID 24212900

853334-46-0

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
CC1=CC(=C(C(=C1)C)CN2C=NC3=C(C2=O)C=CC(=C3)Cl)C
InChI
InChI=1S/C18H17ClN2O/c1-11-6-12(2)16(13(3)7-11)9-21-10-20-17-8-14(19)4-5-15(17)18(21)22/h4-8,10H,9H2,1-3H3
InChIKey
RTYVVXSJAZLMCH-UHFFFAOYSA-N
Compound name
7-chloro-3-[(2,4,6-trimethylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.10294 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11022 172.5
[M+Na]+ 335.09216 185.3
[M-H]- 311.09566 178.2
[M+NH4]+ 330.13676 187.3
[M+K]+ 351.06610 177.8
[M+H-H2O]+ 295.10020 163.6
[M+HCOO]- 357.10114 188.1
[M+CH3COO]- 371.11679 184.6
[M+Na-2H]- 333.07761 176.5
[M]+ 312.10239 177.8
[M]- 312.10349 177.8
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.