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 121.4
[M+Na]+ 165.05221 125.1
[M-H]- 141.05571 125.0
[M+NH4]+ 160.09681 139.2
[M+K]+ 181.02615 130.1
[M+H-H2O]+ 125.06025 117.0
[M+HCOO]- 187.06119 140.5
[M+CH3COO]- 201.07684 171.8
[M+Na-2H]- 163.03766 127.9
[M]+ 142.06244 116.4
[M]- 142.06354 116.4
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.