CID 120107

Em3rl46yyl

Structural Information

Molecular Formula

C₁₆H₂₀O₂

SMILES

C1CCC(CC1)C2=CC3=C(C=C2)C(CC3)C(=O)O

InChI

InChI=1S/C16H20O2/c17-16(18)15-9-7-13-10-12(6-8-14(13)15)11-4-2-1-3-5-11/h6,8,10-11,15H,1-5,7,9H2,(H,17,18)

InChIKey

BKEWDCUQDVDPHC-UHFFFAOYSA-N

Compound name

5-cyclohexyl-2,3-dihydro-1H-indene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 65
Patents: 244.14633 Da
Monoisotopic Mass: 4.3
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]+	245.153606	157.4
[M+Na]+	267.135548	161.6
[M-H]-	243.139054	162.6
[M+NH4]+	262.180153	176.5
[M+K]+	283.109488	157.5
[M+H-H2O]+	227.143590	151.0
[M+HCOO]-	289.144531	174.0
[M+CH3COO]-	303.160181	190.8
[M+Na-2H]-	265.120996	157.7
[M]+	244.14578142	151.4
[M]-	244.14687858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe