CID 5282709

2-heptenoic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCCC/C=C/C(=O)O

InChI

InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+

InChIKey

YURNCBVQZBJDAJ-AATRIKPKSA-N

Compound name

(E)-hept-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 8
References: 4836
Patents: 128.08372 Da
Monoisotopic Mass: 2.1
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]+	129.09100	128.1
[M+Na]+	151.07294	137.8
[M+NH4]+	146.11754	135.2
[M+K]+	167.04688	132.6
[M-H]-	127.07644	126.5
[M+Na-2H]-	149.05839	130.9
[M]+	128.08317	128.7
[M]-	128.08427	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe