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]+ 290.07063 162.1
[M+Na]+ 312.05257 173.0
[M-H]- 288.05607 164.4
[M+NH4]+ 307.09717 174.6
[M+K]+ 328.02651 166.7
[M+H-H2O]+ 272.06061 153.8
[M+HCOO]- 334.06155 177.8
[M+CH3COO]- 348.07720 173.1
[M+Na-2H]- 310.03802 170.0
[M]+ 289.06280 164.6
[M]- 289.06390 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.