CID 86235088

882500-52-9

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C=O)C(=O)O

InChI

InChI=1S/C12H14O4/c1-12(2,3)9-5-7(11(15)16)4-8(6-13)10(9)14/h4-6,14H,1-3H3,(H,15,16)

InChIKey

RCYOYAJXIRTEDK-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-formyl-4-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 222.0892 Da
Monoisotopic Mass: 2.8
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]+	223.096476	146.4
[M+Na]+	245.078418	155.1
[M-H]-	221.081924	148.2
[M+NH4]+	240.123023	164.1
[M+K]+	261.052358	152.8
[M+H-H2O]+	205.086460	141.8
[M+HCOO]-	267.087401	165.7
[M+CH3COO]-	281.103051	185.8
[M+Na-2H]-	243.063866	149.8
[M]+	222.08865142	148.1
[M]-	222.08974858	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe