CID 5484341

Alpha-toluenesulfonamide, n-(purin-6-yl)-

Structural Information

Molecular Formula
C12H11N5O2S
SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=NC=NC3=C2NC=N3
InChI
InChI=1S/C12H11N5O2S/c18-20(19,17-6-9-4-2-1-3-5-9)12-10-11(14-7-13-10)15-8-16-12/h1-5,7-8,17H,6H2,(H,13,14,15,16)
InChIKey
VUSACXIAOWKUCM-UHFFFAOYSA-N
Compound name
N-benzyl-7H-purine-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.06335 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.070626 162.1
[M+Na]+ 312.052568 173.0
[M-H]- 288.056074 164.4
[M+NH4]+ 307.097173 174.6
[M+K]+ 328.026508 166.7
[M+H-H2O]+ 272.060610 153.8
[M+HCOO]- 334.061551 177.8
[M+CH3COO]- 348.077201 173.1
[M+Na-2H]- 310.038016 170.0
[M]+ 289.06280142 164.6
[M]- 289.06389858 164.6
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.