CID 10430

Isovaleric acid

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CC(C)CC(=O)O

InChI

InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey

GWYFCOCPABKNJV-UHFFFAOYSA-N

Compound name

3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 647
References: 99559
Patents: 102.06808 Da
Monoisotopic Mass: 1.2
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]+	103.07536	119.9
[M+Na]+	125.05730	127.0
[M-H]-	101.06080	119.2
[M+NH4]+	120.10190	142.4
[M+K]+	141.03124	127.4
[M+H-H2O]+	85.065340	116.1
[M+HCOO]-	147.06628	141.2
[M+CH3COO]-	161.08193	166.2
[M+Na-2H]-	123.04275	124.6
[M]+	102.06753	119.8
[M]-	102.06863	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe