CID 46738655

3-(trans-4-hydroxycyclohexylcarbamoyl)phenylboronic acid

Structural Information

Molecular Formula

C₁₃H₁₈BNO₄

SMILES

B(C1=CC(=CC=C1)C(=O)NC2CCC(CC2)O)(O)O

InChI

InChI=1S/C13H18BNO4/c16-12-6-4-11(5-7-12)15-13(17)9-2-1-3-10(8-9)14(18)19/h1-3,8,11-12,16,18-19H,4-7H2,(H,15,17)

InChIKey

WBAACPSTIIWUDJ-UHFFFAOYSA-N

Compound name

[3-[(4-hydroxycyclohexyl)carbamoyl]phenyl]boronic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 263.13287 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]+	264.140146	158.3
[M+Na]+	286.122088	161.0
[M-H]-	262.125594	160.1
[M+NH4]+	281.166693	172.0
[M+K]+	302.096028	158.1
[M+H-H2O]+	246.130130	151.5
[M+HCOO]-	308.131071	173.9
[M+CH3COO]-	322.146721	191.3
[M+Na-2H]-	284.107536	158.9
[M]+	263.13232142	151.3
[M]-	263.13341858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe