CID 146677941

Dtxsid801024762

Structural Information

Molecular Formula
C13H10BrClN4O
SMILES
CC1=CC(=CC2=C1N=C(N(C2=O)C)C3=NNC(=C3)Br)Cl
InChI
InChI=1S/C13H10BrClN4O/c1-6-3-7(15)4-8-11(6)16-12(19(2)13(8)20)9-5-10(14)18-17-9/h3-5H,1-2H3,(H,17,18)
InChIKey
IXKLIJSXRHXANK-UHFFFAOYSA-N
Compound name
2-(5-bromo-1H-pyrazol-3-yl)-6-chloro-3,8-dimethylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

351.97266 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.97994 166.1
[M+Na]+ 374.96188 183.8
[M-H]- 350.96538 171.7
[M+NH4]+ 370.00648 181.9
[M+K]+ 390.93582 168.8
[M+H-H2O]+ 334.96992 164.6
[M+HCOO]- 396.97086 179.6
[M+CH3COO]- 410.98651 180.2
[M+Na-2H]- 372.94733 171.6
[M]+ 351.97211 189.2
[M]- 351.97321 189.2
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

No patent data available for this compound.