CID 9570806

8-(2-(p-(2-(diethylamino)ethoxy)benzylidene)hydrazino)caffeine hydrochloride

Structural Information

Molecular Formula
C21H31N7O3
SMILES
CCN(CC)CCOC1=CC=C(C=C1)/C=N/NC2=NC3C(N2C)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C21H31N7O3/c1-6-28(7-2)12-13-31-16-10-8-15(9-11-16)14-22-24-20-23-18-17(25(20)3)19(29)27(5)21(30)26(18)4/h8-11,14,17-18H,6-7,12-13H2,1-5H3,(H,23,24)/b22-14+
InChIKey
PQEFHPORWOCZSW-HYARGMPZSA-N
Compound name
8-[(2E)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methylidene]hydrazinyl]-1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.24884 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.25612 207.8
[M+Na]+ 452.23806 214.1
[M-H]- 428.24156 212.8
[M+NH4]+ 447.28266 216.0
[M+K]+ 468.21200 210.2
[M+H-H2O]+ 412.24610 196.3
[M+HCOO]- 474.24704 226.6
[M+CH3COO]- 488.26269 244.4
[M+Na-2H]- 450.22351 206.5
[M]+ 429.24829 212.2
[M]- 429.24939 212.2
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.