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

1
Patents

142.06299 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.070266 121.4
[M+Na]+ 165.052208 125.1
[M-H]- 141.055714 125.0
[M+NH4]+ 160.096813 139.2
[M+K]+ 181.026148 130.1
[M+H-H2O]+ 125.060250 117.0
[M+HCOO]- 187.061191 140.5
[M+CH3COO]- 201.076841 171.8
[M+Na-2H]- 163.037656 127.9
[M]+ 142.06244142 116.4
[M]- 142.06353858 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

patents stripe