CID 30543

3,5-diisopropylsalicylic acid

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

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

InChI

InChI=1S/C13H18O3/c1-7(2)9-5-10(8(3)4)12(14)11(6-9)13(15)16/h5-8,14H,1-4H3,(H,15,16)

InChIKey

XUFUYOGWFZSHGE-UHFFFAOYSA-N

Compound name

2-hydroxy-3,5-di(propan-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 109
References: 772
Patents: 222.1256 Da
Monoisotopic Mass: 5.5
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]+	223.13288	151.0
[M+Na]+	245.11482	161.8
[M+NH4]+	240.15942	157.5
[M+K]+	261.08876	158.0
[M-H]-	221.11832	151.0
[M+Na-2H]-	243.10027	154.3
[M]+	222.12505	152.3
[M]-	222.12615	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe