CID 99562

3,7-dimethyl-1-propargylxanthine

Structural Information

Molecular Formula
C10H10N4O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C
InChI
InChI=1S/C10H10N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h1,6H,5H2,2-3H3
InChIKey
IORPOFJLSIHJOG-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

247
References

863
Patents

218.08037 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.08765 142.7
[M+Na]+ 241.06959 157.7
[M-H]- 217.07309 140.9
[M+NH4]+ 236.11419 157.1
[M+K]+ 257.04353 152.6
[M+H-H2O]+ 201.07763 128.1
[M+HCOO]- 263.07857 158.0
[M+CH3COO]- 277.09422 196.7
[M+Na-2H]- 239.05504 146.4
[M]+ 218.07982 141.9
[M]- 218.08092 141.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe