CID 5282710

3-heptenoic acid

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC/C=C/CC(=O)O

InChI

InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h4-5H,2-3,6H2,1H3,(H,8,9)/b5-4+

InChIKey

BCYXFRMDZWKZSF-SNAWJCMRSA-N

Compound name

(E)-hept-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 635
Patents: 128.08372 Da
Monoisotopic Mass: 1.7
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	127.7
[M+Na]+	151.07294	134.5
[M-H]-	127.07644	126.6
[M+NH4]+	146.11754	149.2
[M+K]+	167.04688	133.3
[M+H-H2O]+	111.08098	123.5
[M+HCOO]-	173.08192	149.6
[M+CH3COO]-	187.09757	169.8
[M+Na-2H]-	149.05839	132.5
[M]+	128.08317	128.2
[M]-	128.08427	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe