CID 177800114

4-(3,3-dimethyloxetan-2-yl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC1(COC1C2=CC=C(C=C2)C(=O)O)C

InChI

InChI=1S/C12H14O3/c1-12(2)7-15-10(12)8-3-5-9(6-4-8)11(13)14/h3-6,10H,7H2,1-2H3,(H,13,14)

InChIKey

IBEIACBYCFLDIZ-UHFFFAOYSA-N

Compound name

4-(3,3-dimethyloxetan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 206.0943 Da
Monoisotopic Mass: 2.1
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]+	207.101576	141.8
[M+Na]+	229.083518	148.5
[M-H]-	205.087024	148.3
[M+NH4]+	224.128123	154.5
[M+K]+	245.057458	150.8
[M+H-H2O]+	189.091560	131.8
[M+HCOO]-	251.092501	161.1
[M+CH3COO]-	265.108151	187.1
[M+Na-2H]-	227.068966	147.2
[M]+	206.09375142	151.4
[M]-	206.09484858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.