CID 176518065

Guanallene

Structural Information

Molecular Formula
C9H9N5O2
SMILES
C1=NC2=C(N1C=C=CCO)N=C(NC2=O)N
InChI
InChI=1S/C9H9N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h2-3,5,15H,4H2,(H3,10,12,13,16)
InChIKey
ABPWASJJKUPERM-UHFFFAOYSA-N
Compound name
2-amino-9-(4-hydroxybuta-1,2-dienyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.07562 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.08290 147.4
[M+Na]+ 242.06484 159.2
[M-H]- 218.06834 144.9
[M+NH4]+ 237.10944 162.0
[M+K]+ 258.03878 152.9
[M+H-H2O]+ 202.07288 139.5
[M+HCOO]- 264.07382 167.1
[M+CH3COO]- 278.08947 183.2
[M+Na-2H]- 240.05029 153.3
[M]+ 219.07507 146.8
[M]- 219.07617 146.8
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.