CID 7131607

874623-17-3

Structural Information

Molecular Formula
C11H11ClO4
SMILES
C1COC2=C(C(=CC(=C2)CC(=O)O)Cl)OC1
InChI
InChI=1S/C11H11ClO4/c12-8-4-7(6-10(13)14)5-9-11(8)16-3-1-2-15-9/h4-5H,1-3,6H2,(H,13,14)
InChIKey
CJINJZBZXGTZQD-UHFFFAOYSA-N
Compound name
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.03459 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04187 143.6
[M+Na]+ 265.02381 150.7
[M-H]- 241.02731 149.0
[M+NH4]+ 260.06841 158.9
[M+K]+ 280.99775 153.9
[M+H-H2O]+ 225.03185 139.4
[M+HCOO]- 287.03279 156.6
[M+CH3COO]- 301.04844 189.0
[M+Na-2H]- 263.00926 150.3
[M]+ 242.03404 143.6
[M]- 242.03514 143.6
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

No patent data available for this compound.