CID 75379

5-tert-butylisophthalic acid

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

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

InChI

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

InChIKey

BJLUCDZIWWSFIB-UHFFFAOYSA-N

Compound name

5-tert-butylbenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 3619
Patents: 222.0892 Da
Monoisotopic Mass: 2.6
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]+	223.09648	148.5
[M+Na]+	245.07842	158.7
[M+NH4]+	240.12302	154.2
[M+K]+	261.05236	155.8
[M-H]-	221.08192	147.2
[M+Na-2H]-	243.06387	152.0
[M]+	222.08865	149.3
[M]-	222.08975	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe