CID 57955231

Tert-butyl (4-bromo-2-cyano-1h-pyrrol-1-yl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₂BrN₃O₂

SMILES

CC(C)(C)OC(=O)NN1C=C(C=C1C#N)Br

InChI

InChI=1S/C10H12BrN3O2/c1-10(2,3)16-9(15)13-14-6-7(11)4-8(14)5-12/h4,6H,1-3H3,(H,13,15)

InChIKey

SIUZUFSQLYFQRR-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-bromo-2-cyanopyrrol-1-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 58
Patents: 285.0113 Da
Monoisotopic Mass: 3.0
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]+	286.018576	156.1
[M+Na]+	308.000518	168.8
[M-H]-	284.004024	159.5
[M+NH4]+	303.045123	173.8
[M+K]+	323.974458	158.4
[M+H-H2O]+	268.008560	147.9
[M+HCOO]-	330.009501	174.9
[M+CH3COO]-	344.025151	207.6
[M+Na-2H]-	305.985966	160.4
[M]+	285.01075142	169.2
[M]-	285.01184858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe