CID 5282747

2-heptadecenoic acid

Structural Information

Molecular Formula

C₁₇H₃₂O₂

SMILES

CCCCCCCCCCCCCC/C=C/C(=O)O

InChI

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/b16-15+

InChIKey

GEHPRJRWZDWFBJ-FOCLMDBBSA-N

Compound name

(E)-heptadec-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3326
Patents: 268.24023 Da
Monoisotopic Mass: 7.5
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]+	269.247506	173.4
[M+Na]+	291.229448	176.1
[M-H]-	267.232954	170.3
[M+NH4]+	286.274053	189.3
[M+K]+	307.203388	172.2
[M+H-H2O]+	251.237490	167.2
[M+HCOO]-	313.238431	192.0
[M+CH3COO]-	327.254081	200.0
[M+Na-2H]-	289.214896	172.9
[M]+	268.23968142	177.7
[M]-	268.24077858	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe