CID 491100

2-(3-carboxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid

Structural Information

Molecular Formula

C₂₁H₂₀N₂O₄

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC(=CC=C4)C(=O)O

InChI

InChI=1S/C21H20N2O4/c24-20(25)14-6-4-5-13(11-14)19-22-17-12-15(21(26)27)9-10-18(17)23(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,26,27)

InChIKey

GGLFJOFZPOCLRE-UHFFFAOYSA-N

Compound name

2-(3-carboxyphenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.1423 Da
Monoisotopic Mass: 3.9
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]+	365.149576	184.5
[M+Na]+	387.131518	190.4
[M-H]-	363.135024	190.0
[M+NH4]+	382.176123	194.8
[M+K]+	403.105458	184.9
[M+H-H2O]+	347.139560	175.0
[M+HCOO]-	409.140501	198.7
[M+CH3COO]-	423.156151	193.1
[M+Na-2H]-	385.116966	183.7
[M]+	364.14175142	182.0
[M]-	364.14284858	182.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.