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[5,4-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]+ 262.049026 154.5
[M+Na]+ 284.030968 168.4
[M-H]- 260.034474 156.4
[M+NH4]+ 279.075573 168.2
[M+K]+ 300.004908 161.7
[M+H-H2O]+ 244.039010 144.1
[M+HCOO]- 306.039951 170.4
[M+CH3COO]- 320.055601 166.8
[M+Na-2H]- 282.016416 162.1
[M]+ 261.04120142 159.5
[M]- 261.04229858 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.