Theophylline (C7H8N4O2)

Structural Information

Molecular Formula

C₇H₈N₄O₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)NC=N2

InChI

InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

InChIKey

ZFXYFBGIUFBOJW-UHFFFAOYSA-N

Compound name

1,3-dimethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.072006	134.7
[M+Na]+	203.053948	149.2
[M-H]-	179.057454	134.6
[M+NH4]+	198.098553	152.5
[M+K]+	219.027888	145.1
[M+H-H2O]+	163.061990	127.5
[M+HCOO]-	225.062931	155.9
[M+CH3COO]-	239.078581	178.4
[M+Na-2H]-	201.039396	141.7
[M]+	180.06418142	138.1
[M]-	180.06527858	138.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

181.072006

134.7

[M+Na]+

203.053948

149.2

[M-H]-

179.057454

134.6

[M+NH4]+

198.098553

152.5

[M+K]+

219.027888

145.1

[M+H-H2O]+

163.061990

127.5

[M+HCOO]-

225.062931

155.9

[M+CH3COO]-

239.078581

178.4

[M+Na-2H]-

201.039396

141.7

[M]+

180.06418142

138.1

[M]-

180.06527858

138.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Theophylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe