CID 135708177

2856-54-4

Structural Information

Molecular Formula
C9H6Cl2N2O
SMILES
C1=CC2=C(C=C1Cl)C(=O)NC(=N2)CCl
InChI
InChI=1S/C9H6Cl2N2O/c10-4-8-12-7-2-1-5(11)3-6(7)9(14)13-8/h1-3H,4H2,(H,12,13,14)
InChIKey
GFXYOWSVACVDIK-UHFFFAOYSA-N
Compound name
6-chloro-2-(chloromethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

227.98572 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.992996 140.8
[M+Na]+ 250.974938 153.3
[M-H]- 226.978444 141.2
[M+NH4]+ 246.019543 158.4
[M+K]+ 266.948878 146.5
[M+H-H2O]+ 210.982980 135.2
[M+HCOO]- 272.983921 151.7
[M+CH3COO]- 286.999571 153.5
[M+Na-2H]- 248.960386 148.4
[M]+ 227.98517142 143.5
[M]- 227.98626858 143.5
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

patents stripe