CID 12587

4-methylvaleric acid

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CC(C)CCC(=O)O

InChI

InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChIKey

FGKJLKRYENPLQH-UHFFFAOYSA-N

Compound name

4-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 77
References: 76470
Patents: 116.08373 Da
Monoisotopic Mass: 1.4
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]+	117.091006	124.6
[M+Na]+	139.072948	131.3
[M-H]-	115.076454	123.7
[M+NH4]+	134.117553	146.6
[M+K]+	155.046888	131.4
[M+H-H2O]+	99.080990	120.6
[M+HCOO]-	161.081931	145.6
[M+CH3COO]-	175.097581	169.2
[M+Na-2H]-	137.058396	128.7
[M]+	116.08318142	124.9
[M]-	116.08427858	124.9

Literature stripe

literature stripe

Patent stripe

patents stripe