CID 64128

8-caffeine-propionamide

Structural Information

Molecular Formula
C10H13N5O3
SMILES
CN1C(=NC2=C1C(=O)NC(=O)N2C)CCC(=O)N
InChI
InChI=1S/C10H13N5O3/c1-14-6(4-3-5(11)16)12-8-7(14)9(17)13-10(18)15(8)2/h3-4H2,1-2H3,(H2,11,16)(H,13,17,18)
InChIKey
LIPFWXYWOVZXQC-UHFFFAOYSA-N
Compound name
3-(3,7-dimethyl-2,6-dioxopurin-8-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.10184 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10912 155.0
[M+Na]+ 274.09106 167.8
[M-H]- 250.09456 154.5
[M+NH4]+ 269.13566 169.3
[M+K]+ 290.06500 163.2
[M+H-H2O]+ 234.09910 147.2
[M+HCOO]- 296.10004 174.9
[M+CH3COO]- 310.11569 195.6
[M+Na-2H]- 272.07651 158.2
[M]+ 251.10129 158.2
[M]- 251.10239 158.2
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.