CID 3023349

94023-72-0

Structural Information

Molecular Formula
C16H13ClO6
SMILES
C1=CC(=CC=C1C(=O)O)OCCOC2=C(C=C(C=C2)C(=O)O)Cl
InChI
InChI=1S/C16H13ClO6/c17-13-9-11(16(20)21)3-6-14(13)23-8-7-22-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8H2,(H,18,19)(H,20,21)
InChIKey
ZOTIAGGMDTXJIW-UHFFFAOYSA-N
Compound name
4-[2-(4-carboxyphenoxy)ethoxy]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

336.04007 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.04735 169.3
[M+Na]+ 359.02929 177.0
[M-H]- 335.03279 173.8
[M+NH4]+ 354.07389 182.2
[M+K]+ 375.00323 173.0
[M+H-H2O]+ 319.03733 162.7
[M+HCOO]- 381.03827 185.2
[M+CH3COO]- 395.05392 203.1
[M+Na-2H]- 357.01474 170.9
[M]+ 336.03952 174.9
[M]- 336.04062 174.9
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