CID 130121840

2,3,6,7-tetrahydrooxepine-4-carboxylic acid

Structural Information

Molecular Formula
C7H10O3
SMILES
C1COCCC(=C1)C(=O)O
InChI
InChI=1S/C7H10O3/c8-7(9)6-2-1-4-10-5-3-6/h2H,1,3-5H2,(H,8,9)
InChIKey
MFHHNEVYSKIOES-UHFFFAOYSA-N
Compound name
2,3,6,7-tetrahydrooxepine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

142.06299 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.07027 126.2
[M+Na]+ 165.05221 134.8
[M+NH4]+ 160.09681 133.2
[M+K]+ 181.02615 132.4
[M-H]- 141.05571 127.7
[M+Na-2H]- 163.03766 130.7
[M]+ 142.06244 127.6
[M]- 142.06354 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.