CID 95026

Theophylline, 8-(o-chloroanilino)-

Structural Information

Molecular Formula
C13H12ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NC3=CC=CC=C3Cl
InChI
InChI=1S/C13H12ClN5O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-8-6-4-3-5-7(8)14/h3-6H,1-2H3,(H2,15,16,17)
InChIKey
WNYQXOIYVOXWAJ-UHFFFAOYSA-N
Compound name
8-(2-chloroanilino)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.06796 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07524 167.8
[M+Na]+ 328.05718 182.2
[M-H]- 304.06068 170.9
[M+NH4]+ 323.10178 180.9
[M+K]+ 344.03112 174.6
[M+H-H2O]+ 288.06522 158.9
[M+HCOO]- 350.06616 184.4
[M+CH3COO]- 364.08181 179.7
[M+Na-2H]- 326.04263 172.5
[M]+ 305.06741 172.7
[M]- 305.06851 172.7
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.