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 150.8
[M+Na]+ 269.02006 162.8
[M-H]- 245.02356 152.6
[M+NH4]+ 264.06466 165.2
[M+K]+ 284.99400 152.0
[M+H-H2O]+ 229.02810 146.0
[M+HCOO]- 291.02904 166.8
[M+CH3COO]- 305.04469 181.3
[M+Na-2H]- 267.00551 160.4
[M]+ 246.03029 151.9
[M]- 246.03139 151.9
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.