CID 3046500

Brn 1122928

Structural Information

Molecular Formula
C11H7ClN4O
SMILES
C1=CC=C(C=C1)N2C(=C3C=[N+](C=NC3=N2)[O-])Cl
InChI
InChI=1S/C11H7ClN4O/c12-10-9-6-15(17)7-13-11(9)14-16(10)8-4-2-1-3-5-8/h1-7H
InChIKey
KIAZKDSYIVGYTC-UHFFFAOYSA-N
Compound name
3-chloro-5-oxido-2-phenylpyrazolo[3,4-d]pyrimidin-5-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.03084 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03812 148.0
[M+Na]+ 269.02006 167.2
[M+NH4]+ 264.06466 156.8
[M+K]+ 284.99400 162.7
[M-H]- 245.02356 152.0
[M+Na-2H]- 267.00551 157.7
[M]+ 246.03029 152.3
[M]- 246.03139 152.3
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.