CID 71306609

1202864-54-7

Structural Information

Molecular Formula

C₁₁H₁₁BrClN₃O₂

SMILES

CC(C)(C)OC(=O)N1C=C(C2=C1N=CN=C2Cl)Br

InChI

InChI=1S/C11H11BrClN3O2/c1-11(2,3)18-10(17)16-4-6(12)7-8(13)14-5-15-9(7)16/h4-5H,1-3H3

InChIKey

MLKPVEXAHVARSD-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-4-chloropyrrolo[2,3-d]pyrimidine-7-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 330.97232 Da
Monoisotopic Mass: 3.5
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]+	331.979596	162.5
[M+Na]+	353.961538	178.3
[M-H]-	329.965044	167.2
[M+NH4]+	349.006143	181.0
[M+K]+	369.935478	166.1
[M+H-H2O]+	313.969580	162.2
[M+HCOO]-	375.970521	175.9
[M+CH3COO]-	389.986171	201.4
[M+Na-2H]-	351.946986	169.3
[M]+	330.97177142	187.5
[M]-	330.97286858	187.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.