CID 53405102

Hepta-4,6-dienoic acid

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C=CC=CCCC(=O)O

InChI

InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-4H,1,5-6H2,(H,8,9)

InChIKey

HHLIJJJAKAFXJB-UHFFFAOYSA-N

Compound name

hepta-4,6-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 50
Patents: 126.06808 Da
Monoisotopic Mass: 1.5
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]+	127.07536	126.0
[M+Na]+	149.05730	133.2
[M-H]-	125.06080	124.9
[M+NH4]+	144.10190	147.6
[M+K]+	165.03124	131.4
[M+H-H2O]+	109.06534	121.9
[M+HCOO]-	171.06628	148.1
[M+CH3COO]-	185.08193	168.8
[M+Na-2H]-	147.04275	130.9
[M]+	126.06753	125.9
[M]-	126.06863	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe