CID 451474

Unii-h6ww65cfwd

Structural Information

Molecular Formula
C11H12ClN5O
SMILES
C1[C@@H](C=C[C@@H]1N2C=NC3=C2N=C(N=C3Cl)N)CO
InChI
InChI=1S/C11H12ClN5O/c12-9-8-10(16-11(13)15-9)17(5-14-8)7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H2,13,15,16)/t6-,7+/m1/s1
InChIKey
IHEDZPMXLKYPSA-RQJHMYQMSA-N
Compound name
[(1S,4R)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

174
Patents

265.07303 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.080306 157.4
[M+Na]+ 288.062248 169.4
[M-H]- 264.065754 159.5
[M+NH4]+ 283.106853 173.4
[M+K]+ 304.036188 163.3
[M+H-H2O]+ 248.070290 148.8
[M+HCOO]- 310.071231 173.2
[M+CH3COO]- 324.086881 169.3
[M+Na-2H]- 286.047696 159.9
[M]+ 265.07248142 159.4
[M]- 265.07357858 159.4
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