CID 1908

8-(p-sulfophenyl)theophylline

Structural Information

Molecular Formula
C13H12N4O5S
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C13H12N4O5S/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22/h3-6H,1-2H3,(H,14,15)(H,20,21,22)
InChIKey
LXJSJIXZOAMHTG-UHFFFAOYSA-N
Compound name
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

384
References

244
Patents

336.05283 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06011 176.3
[M+Na]+ 359.04205 190.1
[M+NH4]+ 354.08665 180.0
[M+K]+ 375.01599 186.3
[M-H]- 335.04555 175.2
[M+Na-2H]- 357.02750 180.4
[M]+ 336.05228 178.1
[M]- 336.05338 178.1
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

patents stripe