CID 79825

5752-04-5

Structural Information

Molecular Formula
C12H10Cl2N6O2S
SMILES
CN1C2=C(C(=NC(=N2)Cl)Cl)N=C1NS(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C12H10Cl2N6O2S/c1-20-10-8(9(13)17-11(14)18-10)16-12(20)19-23(21,22)7-4-2-6(15)3-5-7/h2-5H,15H2,1H3,(H,16,19)
InChIKey
WPIVWAZHVMSBHX-UHFFFAOYSA-N
Compound name
4-amino-N-(2,6-dichloro-9-methylpurin-8-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.9963 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00358 180.7
[M+Na]+ 394.98552 194.6
[M-H]- 370.98902 184.4
[M+NH4]+ 390.03012 192.2
[M+K]+ 410.95946 187.2
[M+H-H2O]+ 354.99356 173.3
[M+HCOO]- 416.99450 188.0
[M+CH3COO]- 431.01015 191.3
[M+Na-2H]- 392.97097 184.6
[M]+ 371.99575 187.6
[M]- 371.99685 187.6
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.