CID 3044361

1h-indene-5-acetic acid, 2,3-dihydro-alpha,2-dimethyl-

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC1CC2=C(C1)C=C(C=C2)C(C)C(=O)O

InChI

InChI=1S/C13H16O2/c1-8-5-11-4-3-10(7-12(11)6-8)9(2)13(14)15/h3-4,7-9H,5-6H2,1-2H3,(H,14,15)

InChIKey

LWRCHBGBHAYXEB-UHFFFAOYSA-N

Compound name

2-(2-methyl-2,3-dihydro-1H-inden-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.11504 Da
Monoisotopic Mass: 3.0
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]+	205.122316	146.4
[M+Na]+	227.104258	153.5
[M-H]-	203.107764	149.6
[M+NH4]+	222.148863	167.8
[M+K]+	243.078198	150.7
[M+H-H2O]+	187.112300	141.4
[M+HCOO]-	249.113241	165.9
[M+CH3COO]-	263.128891	185.7
[M+Na-2H]-	225.089706	147.9
[M]+	204.11449142	145.6
[M]-	204.11558858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe