CID 135514788

Hoch2ch=ch-ch2-guanine(z)

Structural Information

Molecular Formula
C9H11N5O2
SMILES
C1=NC2=C(N1C/C=C\CO)N=C(NC2=O)N
InChI
InChI=1S/C9H11N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h1-2,5,15H,3-4H2,(H3,10,12,13,16)/b2-1-
InChIKey
OPKAHOTXQFICOG-UPHRSURJSA-N
Compound name
2-amino-9-[(Z)-4-hydroxybut-2-enyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

221.09128 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09856 147.8
[M+Na]+ 244.08050 159.2
[M-H]- 220.08400 145.3
[M+NH4]+ 239.12510 162.4
[M+K]+ 260.05444 153.5
[M+H-H2O]+ 204.08854 139.8
[M+HCOO]- 266.08948 167.3
[M+CH3COO]- 280.10513 184.6
[M+Na-2H]- 242.06595 153.7
[M]+ 221.09073 147.9
[M]- 221.09183 147.9
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