CID 2742176

5-(tert-butyl)-2-methyl-3-furoic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CC1=C(C=C(O1)C(C)(C)C)C(=O)O

InChI

InChI=1S/C10H14O3/c1-6-7(9(11)12)5-8(13-6)10(2,3)4/h5H,1-4H3,(H,11,12)

InChIKey

NWWAPYOVUAEIJB-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-methylfuran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 182.0943 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]+	183.101576	138.0
[M+Na]+	205.083518	146.8
[M-H]-	181.087024	141.7
[M+NH4]+	200.128123	158.4
[M+K]+	221.057458	146.7
[M+H-H2O]+	165.091560	134.1
[M+HCOO]-	227.092501	158.9
[M+CH3COO]-	241.108151	179.8
[M+Na-2H]-	203.068966	142.4
[M]+	182.09375142	140.9
[M]-	182.09484858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe