CID 594058

3302-11-2

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

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

InChI

InChI=1S/C9H18O2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3,(H,10,11)

InChIKey

DUWPWJQHLHSXAJ-UHFFFAOYSA-N

Compound name

3,3-dimethyl-2-propan-2-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 158.13068 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]+	159.137956	136.8
[M+Na]+	181.119898	142.6
[M-H]-	157.123404	135.9
[M+NH4]+	176.164503	157.3
[M+K]+	197.093838	142.9
[M+H-H2O]+	141.127940	133.1
[M+HCOO]-	203.128881	154.4
[M+CH3COO]-	217.144531	178.8
[M+Na-2H]-	179.105346	138.9
[M]+	158.13013142	137.1
[M]-	158.13122858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe