CID 3006038

Chembl39816

Structural Information

Molecular Formula
C13H14N6O
SMILES
C#CCNC1=C2C(=NC(=N1)N)N(C=N2)/C=C\3/C[C@@H]3CO
InChI
InChI=1S/C13H14N6O/c1-2-3-15-11-10-12(18-13(14)17-11)19(7-16-10)5-8-4-9(8)6-20/h1,5,7,9,20H,3-4,6H2,(H3,14,15,17,18)/b8-5-/t9-/m1/s1
InChIKey
RCWPTQJLPZIIAH-BZJXQOFCSA-N
Compound name
[(1S,2Z)-2-[[2-amino-6-(prop-2-ynylamino)purin-9-yl]methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

270.1229 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13018 165.4
[M+Na]+ 293.11212 181.9
[M-H]- 269.11562 166.1
[M+NH4]+ 288.15672 173.6
[M+K]+ 309.08606 170.3
[M+H-H2O]+ 253.12016 152.7
[M+HCOO]- 315.12110 181.5
[M+CH3COO]- 329.13675 174.9
[M+Na-2H]- 291.09757 169.2
[M]+ 270.12235 163.4
[M]- 270.12345 163.4
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