CID 3071348

Theobromine, 1-(2-(4-(2,3-dimethylphenyl)-1-piperazinyl)ethyl)-, dihydrochloride

Structural Information

Molecular Formula
C21H28N6O2
SMILES
CC1=C(C(=CC=C1)N2CCN(CC2)CCN3C(=O)C4=C(N=CN4C)N(C3=O)C)C
InChI
InChI=1S/C21H28N6O2/c1-15-6-5-7-17(16(15)2)26-11-8-25(9-12-26)10-13-27-20(28)18-19(22-14-23(18)3)24(4)21(27)29/h5-7,14H,8-13H2,1-4H3
InChIKey
OFSGKTQHYCPFDM-UHFFFAOYSA-N
Compound name
1-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2274 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.23468 204.1
[M+Na]+ 419.21662 215.5
[M-H]- 395.22012 207.9
[M+NH4]+ 414.26122 210.3
[M+K]+ 435.19056 207.2
[M+H-H2O]+ 379.22466 191.4
[M+HCOO]- 441.22560 216.9
[M+CH3COO]- 455.24125 212.2
[M+Na-2H]- 417.20207 201.8
[M]+ 396.22685 206.8
[M]- 396.22795 206.8
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.