CID 135538663

Guanallene

Structural Information

Molecular Formula
C9H10N5O2
SMILES
C\1=NC2=C(/[N+]1=C\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/h1-3,5,15H,4H2,(H2-,10,12,13,16)/p+1/b2-1?,14-3-
InChIKey
ZQQLQGXPGKILKQ-GWTUATOTSA-O
Compound name
(9E)-2-amino-9-(4-hydroxybut-2-enylidene)-1H-purin-9-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.08345 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09073 147.5
[M+Na]+ 243.07267 158.0
[M-H]- 219.07617 145.0
[M+NH4]+ 238.11727 161.7
[M+K]+ 259.04661 146.6
[M+H-H2O]+ 203.08071 142.3
[M+HCOO]- 265.08165 165.5
[M+CH3COO]- 279.09730 175.9
[M+Na-2H]- 241.05812 155.4
[M]+ 220.08290 144.1
[M]- 220.08400 144.1
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

No patent data available for this compound.