CID 3056915

8-(isopropylamino)theophylline

Structural Information

Molecular Formula
C10H15N5O2
SMILES
CC(C)NC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C10H15N5O2/c1-5(2)11-9-12-6-7(13-9)14(3)10(17)15(4)8(6)16/h5H,1-4H3,(H2,11,12,13)
InChIKey
BRSDLGSNKASOJG-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(propan-2-ylamino)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.12257 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.12985 152.4
[M+Na]+ 260.11179 164.8
[M+NH4]+ 255.15639 157.3
[M+K]+ 276.08573 162.5
[M-H]- 236.11529 151.1
[M+Na-2H]- 258.09724 155.7
[M]+ 237.12202 153.4
[M]- 237.12312 153.4
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.