CID 14885557

117570-93-1

Structural Information

Molecular Formula
C17H16O5
SMILES
CC1=C(C(=C(C=C1)C(=O)O)OC2=CC=CC=C2CC(=O)O)C
InChI
InChI=1S/C17H16O5/c1-10-7-8-13(17(20)21)16(11(10)2)22-14-6-4-3-5-12(14)9-15(18)19/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
QVNLAQHWWITQLH-UHFFFAOYSA-N
Compound name
2-[2-(carboxymethyl)phenoxy]-3,4-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

300.09976 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.107036 166.2
[M+Na]+ 323.088978 173.8
[M-H]- 299.092484 171.0
[M+NH4]+ 318.133583 180.0
[M+K]+ 339.062918 170.7
[M+H-H2O]+ 283.097020 159.0
[M+HCOO]- 345.097961 185.9
[M+CH3COO]- 359.113611 201.5
[M+Na-2H]- 321.074426 166.7
[M]+ 300.09921142 168.8
[M]- 300.10030858 168.8
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