CID 5747170

5h-pyrrolo(3,2-d)pyrimidine-4-sulfonic acid, 7-cyano-2-phenyl-, sodium salt

Structural Information

Molecular Formula
C13H8N4O3S
SMILES
C1=CC=C(C=C1)C2=NC3=C(C(=N2)S(=O)(=O)O)NC=C3C#N
InChI
InChI=1S/C13H8N4O3S/c14-6-9-7-15-11-10(9)16-12(8-4-2-1-3-5-8)17-13(11)21(18,19)20/h1-5,7,15H,(H,18,19,20)
InChIKey
KLSLDUHHCDYLRR-UHFFFAOYSA-N
Compound name
7-cyano-2-phenyl-5H-pyrrolo[3,2-d]pyrimidine-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0317 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03898 164.1
[M+Na]+ 323.02092 177.0
[M+NH4]+ 318.06552 166.8
[M+K]+ 338.99486 168.8
[M-H]- 299.02442 157.5
[M+Na-2H]- 321.00637 167.8
[M]+ 300.03115 163.6
[M]- 300.03225 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.