CID 8094

Heptanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CCCCCCC(=O)O

InChI

InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

InChIKey

MNWFXJYAOYHMED-UHFFFAOYSA-N

Compound name

heptanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 209
References: 88979
Patents: 130.09938 Da
Monoisotopic Mass: 2.5
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]+	131.106656	129.1
[M+Na]+	153.088598	135.6
[M-H]-	129.092104	127.9
[M+NH4]+	148.133203	150.6
[M+K]+	169.062538	135.0
[M+H-H2O]+	113.096640	124.8
[M+HCOO]-	175.097581	150.8
[M+CH3COO]-	189.113231	171.4
[M+Na-2H]-	151.074046	133.9
[M]+	130.09883142	130.4
[M]-	130.09992858	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe