CID 842787

3-[(2-chlorophenoxy)methyl]-4-methoxybenzoic acid

Structural Information

Molecular Formula
C15H13ClO4
SMILES
COC1=C(C=C(C=C1)C(=O)O)COC2=CC=CC=C2Cl
InChI
InChI=1S/C15H13ClO4/c1-19-13-7-6-10(15(17)18)8-11(13)9-20-14-5-3-2-4-12(14)16/h2-8H,9H2,1H3,(H,17,18)
InChIKey
LNHCWXCPJJADAW-UHFFFAOYSA-N
Compound name
3-[(2-chlorophenoxy)methyl]-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.05023 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05751 161.1
[M+Na]+ 315.03945 170.2
[M-H]- 291.04295 167.1
[M+NH4]+ 310.08405 176.9
[M+K]+ 331.01339 165.8
[M+H-H2O]+ 275.04749 154.7
[M+HCOO]- 337.04843 179.3
[M+CH3COO]- 351.06408 197.9
[M+Na-2H]- 313.02490 164.6
[M]+ 292.04968 166.6
[M]- 292.05078 166.6
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

patents stripe