CID 306178

101937-42-2

Structural Information

Molecular Formula

C₁₄H₁₆BrNO₃

SMILES

C1CCC(C(C1)C(=O)NC2=CC=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C14H16BrNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)

InChIKey

DHUJMLNQJBLMFX-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)carbamoyl]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 325.03137 Da
Monoisotopic Mass: 2.9
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]+	326.038646	167.1
[M+Na]+	348.020588	173.6
[M-H]-	324.024094	173.8
[M+NH4]+	343.065193	183.2
[M+K]+	363.994528	162.3
[M+H-H2O]+	308.028630	165.5
[M+HCOO]-	370.029571	183.1
[M+CH3COO]-	384.045221	202.6
[M+Na-2H]-	346.006036	169.1
[M]+	325.03082142	180.4
[M]-	325.03191858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe