CID 11708078

860617-71-6

Structural Information

Molecular Formula

C₆H₇BN₂O₂

SMILES

B(C1=CC=C(N1C)C#N)(O)O

InChI

InChI=1S/C6H7BN2O2/c1-9-5(4-8)2-3-6(9)7(10)11/h2-3,10-11H,1H3

InChIKey

CMPMUHFINOXALE-UHFFFAOYSA-N

Compound name

(5-cyano-1-methylpyrrol-2-yl)boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 150.06006 Da
Monoisotopic Mass: None
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]+	151.06734	128.8
[M+Na]+	173.04928	138.6
[M+NH4]+	168.09388	132.4
[M+K]+	189.02322	133.5
[M-H]-	149.05278	120.9
[M+Na-2H]-	171.03473	130.4
[M]+	150.05951	126.8
[M]-	150.06061	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe