CID 119085

2-propyl-4-pentynoic acid

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCC(CC#C)C(=O)O

InChI

InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h1,7H,4-6H2,2H3,(H,9,10)

InChIKey

KWBNQXQUIZBELR-UHFFFAOYSA-N

Compound name

2-propylpent-4-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 99
Patents: 140.08372 Da
Monoisotopic Mass: 1.8
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]+	141.09100	130.3
[M+Na]+	163.07294	138.8
[M-H]-	139.07644	128.9
[M+NH4]+	158.11754	149.1
[M+K]+	179.04688	137.1
[M+H-H2O]+	123.08098	120.1
[M+HCOO]-	185.08192	145.6
[M+CH3COO]-	199.09757	182.5
[M+Na-2H]-	161.05839	133.1
[M]+	140.08317	125.6
[M]-	140.08427	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe