CID 40660

Brn 2373682

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCOC1=C(C=CC(=C1C(=O)O)C)C(C)C

InChI

InChI=1S/C14H20O3/c1-5-8-17-13-11(9(2)3)7-6-10(4)12(13)14(15)16/h6-7,9H,5,8H2,1-4H3,(H,15,16)

InChIKey

FUKGUAVFRQEKLQ-UHFFFAOYSA-N

Compound name

6-methyl-3-propan-2-yl-2-propoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.14125 Da
Monoisotopic Mass: 3.8
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]+	237.148526	153.8
[M+Na]+	259.130468	161.2
[M-H]-	235.133974	156.4
[M+NH4]+	254.175073	171.6
[M+K]+	275.104408	159.3
[M+H-H2O]+	219.138510	148.1
[M+HCOO]-	281.139451	174.1
[M+CH3COO]-	295.155101	194.3
[M+Na-2H]-	257.115916	154.5
[M]+	236.14070142	157.3
[M]-	236.14179858	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe