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]+ 243.041866 143.6
[M+Na]+ 265.023808 150.7
[M-H]- 241.027314 149.0
[M+NH4]+ 260.068413 158.9
[M+K]+ 280.997748 153.9
[M+H-H2O]+ 225.031850 139.4
[M+HCOO]- 287.032791 156.6
[M+CH3COO]- 301.048441 189.0
[M+Na-2H]- 263.009256 150.3
[M]+ 242.03404142 143.6
[M]- 242.03513858 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.