CID 3006042

[(1s,2z)-2-[(2-amino-6-propylsulfanyl-purin-9-yl)methylene]cyclopropyl]methanol

Structural Information

Molecular Formula
C13H17N5OS
SMILES
CCCSC1=NC(=NC2=C1N=CN2/C=C\3/C[C@@H]3CO)N
InChI
InChI=1S/C13H17N5OS/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h5,7,9,19H,2-4,6H2,1H3,(H2,14,16,17)/b8-5-/t9-/m1/s1
InChIKey
CVEIWILRVWHLNN-BZJXQOFCSA-N
Compound name
[(1S,2Z)-2-[(2-amino-6-propylsulfanylpurin-9-yl)methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

291.1154 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12268 171.6
[M+Na]+ 314.10462 184.5
[M-H]- 290.10812 173.7
[M+NH4]+ 309.14922 180.4
[M+K]+ 330.07856 175.6
[M+H-H2O]+ 274.11266 163.8
[M+HCOO]- 336.11360 186.6
[M+CH3COO]- 350.12925 181.6
[M+Na-2H]- 312.09007 172.0
[M]+ 291.11485 177.6
[M]- 291.11595 177.6
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