CID 6448948

(e)-1,3-diethyl-8-(3-fluoro-2-methylstyryl)-7-methylxanthine hemihydrate

Structural Information

Molecular Formula
C19H21FN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=CC=C3)F)C)C
InChI
InChI=1S/C19H21FN4O2/c1-5-23-17-16(18(25)24(6-2)19(23)26)22(4)15(21-17)11-10-13-8-7-9-14(20)12(13)3/h7-11H,5-6H2,1-4H3/b11-10+
InChIKey
IKQHZRDCJZBXGQ-ZHACJKMWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-fluoro-2-methylphenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

356.16486 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17214 186.7
[M+Na]+ 379.15408 201.4
[M-H]- 355.15758 189.8
[M+NH4]+ 374.19868 198.4
[M+K]+ 395.12802 193.4
[M+H-H2O]+ 339.16212 176.1
[M+HCOO]- 401.16306 205.4
[M+CH3COO]- 415.17871 218.6
[M+Na-2H]- 377.13953 186.3
[M]+ 356.16431 193.1
[M]- 356.16541 193.1
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

patents stripe