CID 3781298

5-tert-octylsalicylic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

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

InChI

InChI=1S/C15H22O3/c1-14(2,3)9-15(4,5)10-6-7-12(16)11(8-10)13(17)18/h6-8,16H,9H2,1-5H3,(H,17,18)

InChIKey

MFSJUURIAOOSJR-UHFFFAOYSA-N

Compound name

2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 760
Patents: 250.15689 Da
Monoisotopic Mass: 5.8
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]+	251.164166	158.3
[M+Na]+	273.146108	165.0
[M-H]-	249.149614	159.5
[M+NH4]+	268.190713	174.8
[M+K]+	289.120048	162.5
[M+H-H2O]+	233.154150	153.7
[M+HCOO]-	295.155091	174.6
[M+CH3COO]-	309.170741	192.9
[M+Na-2H]-	271.131556	161.7
[M]+	250.15634142	159.4
[M]-	250.15743858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe