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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.089806	155.5
[M+Na]+	274.071748	166.1
[M-H]-	250.075254	158.3
[M+NH4]+	269.116353	173.6
[M+K]+	290.045688	160.4
[M+H-H2O]+	234.079790	147.4
[M+HCOO]-	296.080731	170.4
[M+CH3COO]-	310.096381	167.5
[M+Na-2H]-	272.057196	157.4
[M]+	251.08198142	157.0
[M]-	251.08307858	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe