CID 135509396

N-9-propargyl-n-2-acetylguanine

Structural Information

Molecular Formula
C10H9N5O2
SMILES
CC(=O)NC1=NC2=C(C(=O)N1)N=CN2CC#C
InChI
InChI=1S/C10H9N5O2/c1-3-4-15-5-11-7-8(15)13-10(12-6(2)16)14-9(7)17/h1,5H,4H2,2H3,(H2,12,13,14,16,17)
InChIKey
MDTJOXILNVYGJI-UHFFFAOYSA-N
Compound name
N-(6-oxo-9-prop-2-ynyl-1H-purin-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.07562 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.08290 150.0
[M+Na]+ 254.06484 161.8
[M-H]- 230.06834 146.3
[M+NH4]+ 249.10944 162.2
[M+K]+ 270.03878 156.5
[M+H-H2O]+ 214.07288 134.7
[M+HCOO]- 276.07382 163.9
[M+CH3COO]- 290.08947 196.9
[M+Na-2H]- 252.05029 153.8
[M]+ 231.07507 145.5
[M]- 231.07617 145.5
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

No patent data available for this compound.