CID 7991

Valeric acid

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CCCCC(=O)O

InChI

InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

InChIKey

NQPDZGIKBAWPEJ-UHFFFAOYSA-N

Compound name

pentanoic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 2932
References: 50336
Patents: 102.06808 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]+	103.07536	119.8
[M+Na]+	125.05730	127.1
[M-H]-	101.06080	118.9
[M+NH4]+	120.10190	142.3
[M+K]+	141.03124	127.0
[M+H-H2O]+	85.065340	115.8
[M+HCOO]-	147.06628	142.1
[M+CH3COO]-	161.08193	165.3
[M+Na-2H]-	123.04275	125.7
[M]+	102.06753	120.3
[M]-	102.06863	120.3

Literature stripe

literature stripe

Patent stripe

patents stripe