CID 3055686

Theophylline, 7-(3-(((m-chlorophenyl)phenylmethyl)amino)propyl)-, hydrochloride

Structural Information

Molecular Formula
C23H24ClN5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC(C3=CC=CC=C3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C23H24ClN5O2/c1-27-21-20(22(30)28(2)23(27)31)29(15-26-21)13-7-12-25-19(16-8-4-3-5-9-16)17-10-6-11-18(24)14-17/h3-6,8-11,14-15,19,25H,7,12-13H2,1-2H3
InChIKey
MURBLOGWAXIFNV-UHFFFAOYSA-N
Compound name
7-[3-[[(3-chlorophenyl)-phenylmethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.16187 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.16915 206.3
[M+Na]+ 460.15109 217.2
[M-H]- 436.15459 212.7
[M+NH4]+ 455.19569 213.8
[M+K]+ 476.12503 208.4
[M+H-H2O]+ 420.15913 194.1
[M+HCOO]- 482.16007 221.0
[M+CH3COO]- 496.17572 215.1
[M+Na-2H]- 458.13654 207.4
[M]+ 437.16132 213.2
[M]- 437.16242 213.2
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.