CID 88208

3,5-bis-tert-butylsalicylic acid

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

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

InChI

InChI=1S/C15H22O3/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)

InChIKey

ZWQBZEFLFSFEOS-UHFFFAOYSA-N

Compound name

3,5-ditert-butyl-2-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 8967
Patents: 250.15689 Da
Monoisotopic Mass: 6.6
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]+	251.16417	157.3
[M+Na]+	273.14611	165.0
[M-H]-	249.14961	159.0
[M+NH4]+	268.19071	174.2
[M+K]+	289.12005	162.6
[M+H-H2O]+	233.15415	153.1
[M+HCOO]-	295.15509	173.6
[M+CH3COO]-	309.17074	193.5
[M+Na-2H]-	271.13156	160.1
[M]+	250.15634	158.7
[M]-	250.15744	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe