CID 4962532

855991-71-8

Structural Information

Molecular Formula
C10H9ClO4
SMILES
C1COC2=C(C(=CC(=C2)C(=O)O)Cl)OC1
InChI
InChI=1S/C10H9ClO4/c11-7-4-6(10(12)13)5-8-9(7)15-3-1-2-14-8/h4-5H,1-3H2,(H,12,13)
InChIKey
YRBNNMVMXYLCSW-UHFFFAOYSA-N
Compound name
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.01894 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02622 138.9
[M+Na]+ 251.00816 146.5
[M-H]- 227.01166 144.5
[M+NH4]+ 246.05276 154.8
[M+K]+ 266.98210 149.8
[M+H-H2O]+ 211.01620 135.0
[M+HCOO]- 273.01714 152.3
[M+CH3COO]- 287.03279 186.1
[M+Na-2H]- 248.99361 146.1
[M]+ 228.01839 138.6
[M]- 228.01949 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe