CID 37819166

944709-69-7

Structural Information

Molecular Formula

C₈H₆ClN₃O₂

SMILES

COC(=O)C1=CC2=C(N1)N=CN=C2Cl

InChI

InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-4-6(9)10-3-11-7(4)12-5/h2-3H,1H3,(H,10,11,12)

InChIKey

XMIPXNXFZLDDPZ-UHFFFAOYSA-N

Compound name

methyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 211.01485 Da
Monoisotopic Mass: 1.8
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]+	212.022126	139.4
[M+Na]+	234.004068	151.8
[M-H]-	210.007574	139.6
[M+NH4]+	229.048673	157.6
[M+K]+	249.978008	147.3
[M+H-H2O]+	194.012110	132.6
[M+HCOO]-	256.013051	155.9
[M+CH3COO]-	270.028701	152.8
[M+Na-2H]-	231.989516	146.1
[M]+	211.01430142	143.7
[M]-	211.01539858	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe