CID 165950130

2694731-88-7

Structural Information

Molecular Formula

C₁₂H₁₃Cl₂N₃O₂

SMILES

CC(C)(C)OC(=O)CN1C=CC2=C1C(=NC(=N2)Cl)Cl

InChI

InChI=1S/C12H13Cl2N3O2/c1-12(2,3)19-8(18)6-17-5-4-7-9(17)10(13)16-11(14)15-7/h4-5H,6H2,1-3H3

InChIKey

RUVSHRJHPCAUFP-UHFFFAOYSA-N

Compound name

tert-butyl 2-(2,4-dichloropyrrolo[3,2-d]pyrimidin-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.03848 Da
Monoisotopic Mass: 3.3
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]+	302.045756	165.1
[M+Na]+	324.027698	177.5
[M-H]-	300.031204	166.0
[M+NH4]+	319.072303	181.1
[M+K]+	340.001638	172.2
[M+H-H2O]+	284.035740	158.2
[M+HCOO]-	346.036681	174.7
[M+CH3COO]-	360.052331	200.3
[M+Na-2H]-	322.013146	169.2
[M]+	301.03793142	173.1
[M]-	301.03902858	173.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.