CID 71755506

3-(chloromethyl)-7-phenyl-3h,4h,7h-pyrazolo[3,4-d][1,2,3]triazin-4-one

Structural Information

Molecular Formula
C11H8ClN5O
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)N(N=N3)CCl
InChI
InChI=1S/C11H8ClN5O/c12-7-16-11(18)9-6-13-17(10(9)14-15-16)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
DAKKYCKOQKHYBU-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-7-phenylpyrazolo[3,4-d]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.04175 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.04903 154.5
[M+Na]+ 284.03097 168.4
[M-H]- 260.03447 156.4
[M+NH4]+ 279.07557 168.2
[M+K]+ 300.00491 161.7
[M+H-H2O]+ 244.03901 144.1
[M+HCOO]- 306.03995 170.4
[M+CH3COO]- 320.05560 166.8
[M+Na-2H]- 282.01642 162.1
[M]+ 261.04120 159.5
[M]- 261.04230 159.5
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

No patent data available for this compound.