CID 86693573

1374639-77-6

Structural Information

Molecular Formula
C12H14ClN3O
SMILES
C1CCC(C1)N2C(=CC3=CN=C(N=C32)Cl)CO
InChI
InChI=1S/C12H14ClN3O/c13-12-14-6-8-5-10(7-17)16(11(8)15-12)9-3-1-2-4-9/h5-6,9,17H,1-4,7H2
InChIKey
ADHCEFBFOBDYEC-UHFFFAOYSA-N
Compound name
(2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidin-6-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

251.08253 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08981 155.5
[M+Na]+ 274.07175 166.1
[M-H]- 250.07525 158.3
[M+NH4]+ 269.11635 173.6
[M+K]+ 290.04569 160.4
[M+H-H2O]+ 234.07979 147.4
[M+HCOO]- 296.08073 170.4
[M+CH3COO]- 310.09638 167.5
[M+Na-2H]- 272.05720 157.4
[M]+ 251.08198 157.0
[M]- 251.08308 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.