CID 87136

17484-28-5

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC1=CC(=CC(=C1)C(C)(C)C)C(=O)O

InChI

InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7H,1-4H3,(H,13,14)

InChIKey

KFTYUKLBWUVVPI-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 192.11504 Da
Monoisotopic Mass: 3.5
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]+	193.122316	141.6
[M+Na]+	215.104258	149.8
[M-H]-	191.107764	144.6
[M+NH4]+	210.148863	161.2
[M+K]+	231.078198	147.7
[M+H-H2O]+	175.112300	137.0
[M+HCOO]-	237.113241	161.9
[M+CH3COO]-	251.128891	183.7
[M+Na-2H]-	213.089706	146.0
[M]+	192.11449142	142.6
[M]-	192.11558858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe