CID 135403370

5558-95-2

Structural Information

Molecular Formula
C9H5Cl3N2O
SMILES
C1=CC=C2C(=C1)C(=O)NC(=N2)C(Cl)(Cl)Cl
InChI
InChI=1S/C9H5Cl3N2O/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)
InChIKey
BFLBZZSGIIUGIX-UHFFFAOYSA-N
Compound name
2-(trichloromethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

38
Patents

261.94675 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.954026 148.2
[M+Na]+ 284.935968 159.9
[M-H]- 260.939474 147.4
[M+NH4]+ 279.980573 164.2
[M+K]+ 300.909908 153.0
[M+H-H2O]+ 244.944010 143.1
[M+HCOO]- 306.944951 152.0
[M+CH3COO]- 320.960601 159.4
[M+Na-2H]- 282.921416 155.9
[M]+ 261.94620142 150.0
[M]- 261.94729858 150.0
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