CID 78766

3-(2-chloroethyl)-2,4(1h,3h)-quinazolinedione

Structural Information

Molecular Formula
C10H9ClN2O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCl
InChI
InChI=1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15)
InChIKey
HWFSVCPXNLEACG-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1H-quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

95
Patents

224.03525 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.04253 142.6
[M+Na]+ 247.02447 154.7
[M-H]- 223.02797 143.7
[M+NH4]+ 242.06907 160.0
[M+K]+ 262.99841 148.7
[M+H-H2O]+ 207.03251 136.2
[M+HCOO]- 269.03345 158.7
[M+CH3COO]- 283.04910 184.4
[M+Na-2H]- 245.00992 150.5
[M]+ 224.03470 145.4
[M]- 224.03580 145.4
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