CID 3121

Valproic acid

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCC(CCC)C(=O)O

InChI

InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)

InChIKey

NIJJYAXOARWZEE-UHFFFAOYSA-N

Compound name

2-propylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 18945
References: 107339
Patents: 144.11504 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]+	145.122316	134.0
[M+Na]+	167.104258	139.9
[M-H]-	143.107764	132.7
[M+NH4]+	162.148863	154.9
[M+K]+	183.078198	139.5
[M+H-H2O]+	127.112300	129.6
[M+HCOO]-	189.113241	154.4
[M+CH3COO]-	203.128891	175.3
[M+Na-2H]-	165.089706	137.0
[M]+	144.11449142	135.1
[M]-	144.11558858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe