CID 12144658

377731-29-8

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

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

InChI

InChI=1S/C13H16O4/c1-13(2,3)10-6-8(11(14)15)5-9(7-10)12(16)17-4/h5-7H,1-4H3,(H,14,15)

InChIKey

KUPYAQNSGMRTJB-UHFFFAOYSA-N

Compound name

3-tert-butyl-5-methoxycarbonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 144
Patents: 236.10486 Da
Monoisotopic Mass: 3.5
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]+	237.11214	150.7
[M+Na]+	259.09408	158.4
[M-H]-	235.09758	153.6
[M+NH4]+	254.13868	168.3
[M+K]+	275.06802	157.2
[M+H-H2O]+	219.10212	145.6
[M+HCOO]-	281.10306	170.3
[M+CH3COO]-	295.11871	190.3
[M+Na-2H]-	257.07953	153.6
[M]+	236.10431	153.6
[M]-	236.10541	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe