CID 3003200

N-[2-[(6-thioxo-1h-purin-9-yl)sulfonylamino]phenyl]acetamide

Structural Information

Molecular Formula
C13H12N6O3S2
SMILES
CC(=O)NC1=CC=CC=C1NS(=O)(=O)N2C=NC3=C2NC=NC3=S
InChI
InChI=1S/C13H12N6O3S2/c1-8(20)17-9-4-2-3-5-10(9)18-24(21,22)19-7-16-11-12(19)14-6-15-13(11)23/h2-7,18H,1H3,(H,17,20)(H,14,15,23)
InChIKey
RGHWGZRHVBRGMQ-UHFFFAOYSA-N
Compound name
N-[2-[(6-sulfanylidene-3H-purin-9-yl)sulfonylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.04123 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.04851 179.1
[M+Na]+ 387.03045 190.3
[M-H]- 363.03395 181.6
[M+NH4]+ 382.07505 188.9
[M+K]+ 403.00439 182.3
[M+H-H2O]+ 347.03849 172.2
[M+HCOO]- 409.03943 189.6
[M+CH3COO]- 423.05508 188.5
[M+Na-2H]- 385.01590 184.3
[M]+ 364.04068 182.3
[M]- 364.04178 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.