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]+ 228.99300 140.8
[M+Na]+ 250.97494 153.3
[M-H]- 226.97844 141.2
[M+NH4]+ 246.01954 158.4
[M+K]+ 266.94888 146.5
[M+H-H2O]+ 210.98298 135.2
[M+HCOO]- 272.98392 151.7
[M+CH3COO]- 286.99957 153.5
[M+Na-2H]- 248.96039 148.4
[M]+ 227.98517 143.5
[M]- 227.98627 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