CID 455334

[(1s,4r)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methanol

Structural Information

Molecular Formula
C12H14N4O
SMILES
C1[C@@H](C=C[C@@H]1N2C=CC3=C(N=CN=C32)N)CO
InChI
InChI=1S/C12H14N4O/c13-11-10-3-4-16(12(10)15-7-14-11)9-2-1-8(5-9)6-17/h1-4,7-9,17H,5-6H2,(H2,13,14,15)/t8-,9+/m1/s1
InChIKey
VZWHKHIHGAKODL-BDAKNGLRSA-N
Compound name
[(1S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-2-en-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

230.11676 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.124036 149.3
[M+Na]+ 253.105978 159.4
[M-H]- 229.109484 152.6
[M+NH4]+ 248.150583 167.0
[M+K]+ 269.079918 154.7
[M+H-H2O]+ 213.114020 141.1
[M+HCOO]- 275.114961 171.0
[M+CH3COO]- 289.130611 161.8
[M+Na-2H]- 251.091426 152.9
[M]+ 230.11621142 148.9
[M]- 230.11730858 148.9
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