CID 53565

Brn 5576379

Structural Information

Molecular Formula
C16H13ClO4
SMILES
CC1=C(C=CC=C1OCC(=O)O)C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H13ClO4/c1-10-13(3-2-4-14(10)21-9-15(18)19)16(20)11-5-7-12(17)8-6-11/h2-8H,9H2,1H3,(H,18,19)
InChIKey
IZZNJHFCLCOFBC-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorobenzoyl)-2-methylphenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.05023 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05751 164.1
[M+Na]+ 327.03945 172.7
[M-H]- 303.04295 170.0
[M+NH4]+ 322.08405 179.3
[M+K]+ 343.01339 168.1
[M+H-H2O]+ 287.04749 157.8
[M+HCOO]- 349.04843 181.1
[M+CH3COO]- 363.06408 201.0
[M+Na-2H]- 325.02490 165.9
[M]+ 304.04968 168.7
[M]- 304.05078 168.7
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.