CID 65081580

Oxepane-4-carboxylic acid

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

C1CC(CCOC1)C(=O)O

InChI

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

InChIKey

LUTVJDHKNWWRKO-UHFFFAOYSA-N

Compound name

oxepane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 144.07864 Da
Monoisotopic Mass: 0.5
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]+	145.085916	123.0
[M+Na]+	167.067858	125.7
[M-H]-	143.071364	126.2
[M+NH4]+	162.112463	140.6
[M+K]+	183.041798	130.8
[M+H-H2O]+	127.075900	118.6
[M+HCOO]-	189.076841	140.7
[M+CH3COO]-	203.092491	172.2
[M+Na-2H]-	165.053306	128.6
[M]+	144.07809142	116.6
[M]-	144.07918858	116.6

Literature stripe

literature stripe

Patent stripe

patents stripe