CID 3007965

Chembl60950

Structural Information

Molecular Formula

C₁₀H₁₃ClN₄O₃

SMILES

C1=C(C2=C(N=CN=C2N1COC(CO)CO)N)Cl

InChI

InChI=1S/C10H13ClN4O3/c11-7-1-15(5-18-6(2-16)3-17)10-8(7)9(12)13-4-14-10/h1,4,6,16-17H,2-3,5H2,(H2,12,13,14)

InChIKey

KKAVOEQMQDNHCD-UHFFFAOYSA-N

Compound name

2-[(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 272.06763 Da
Monoisotopic Mass: -0.5
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]+	273.07491	155.9
[M+Na]+	295.05685	166.2
[M-H]-	271.06035	154.3
[M+NH4]+	290.10145	170.4
[M+K]+	311.03079	161.4
[M+H-H2O]+	255.06489	148.8
[M+HCOO]-	317.06583	170.6
[M+CH3COO]-	331.08148	193.5
[M+Na-2H]-	293.04230	160.1
[M]+	272.06708	160.0
[M]-	272.06818	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe