CID 3006037

Chembl290878

Structural Information

Molecular Formula
C13H16N6O
SMILES
C=CCNC1=C2C(=NC(=N1)N)N(C=N2)/C=C\3/C[C@@H]3CO
InChI
InChI=1S/C13H16N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h2,5,7,9,20H,1,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1
InChIKey
JQWHYLCDVANNEX-BZJXQOFCSA-N
Compound name
[(1S,2Z)-2-[[2-amino-6-(prop-2-enylamino)purin-9-yl]methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

272.13855 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14583 171.7
[M+Na]+ 295.12777 183.9
[M-H]- 271.13127 174.0
[M+NH4]+ 290.17237 180.1
[M+K]+ 311.10171 174.6
[M+H-H2O]+ 255.13581 163.1
[M+HCOO]- 317.13675 192.6
[M+CH3COO]- 331.15240 181.7
[M+Na-2H]- 293.11322 175.4
[M]+ 272.13800 174.3
[M]- 272.13910 174.3
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