CID 135417374

2-(chloromethyl)-4(3h)-quinazolinone

Structural Information

Molecular Formula
C9H7ClN2O
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)CCl
InChI
InChI=1S/C9H7ClN2O/c10-5-8-11-7-4-2-1-3-6(7)9(13)12-8/h1-4H,5H2,(H,11,12,13)
InChIKey
KSLWZHWJFFDMMK-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

145
Patents

194.02469 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03197 135.7
[M+Na]+ 217.01391 147.1
[M-H]- 193.01741 136.5
[M+NH4]+ 212.05851 154.0
[M+K]+ 232.98785 141.3
[M+H-H2O]+ 177.02195 129.3
[M+HCOO]- 239.02289 151.7
[M+CH3COO]- 253.03854 148.9
[M+Na-2H]- 214.99936 144.9
[M]+ 194.02414 137.0
[M]- 194.02524 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe