CID 90283229

Oxepane-2-carboxylic acid

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

C1CCC(OCC1)C(=O)O

InChI

InChI=1S/C7H12O3/c8-7(9)6-4-2-1-3-5-10-6/h6H,1-5H2,(H,8,9)

InChIKey

LUATUHNLPQDDPN-UHFFFAOYSA-N

Compound name

oxepane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 144.07864 Da
Monoisotopic Mass: 0.9
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]+	145.08592	127.9
[M+Na]+	167.06786	135.6
[M+NH4]+	162.11246	134.8
[M+K]+	183.04180	133.4
[M-H]-	143.07136	129.2
[M+Na-2H]-	165.05331	131.6
[M]+	144.07809	129.1
[M]-	144.07919	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe