CID 1817881

4-butoxy-3-chloro-5-methoxybenzoic acid

Structural Information

Molecular Formula
C12H15ClO4
SMILES
CCCCOC1=C(C=C(C=C1Cl)C(=O)O)OC
InChI
InChI=1S/C12H15ClO4/c1-3-4-5-17-11-9(13)6-8(12(14)15)7-10(11)16-2/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKey
GEFFQWTVLBEQKZ-UHFFFAOYSA-N
Compound name
4-butoxy-3-chloro-5-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.0659 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.073176 152.8
[M+Na]+ 281.055118 161.9
[M-H]- 257.058624 155.5
[M+NH4]+ 276.099723 170.5
[M+K]+ 297.029058 158.5
[M+H-H2O]+ 241.063160 148.0
[M+HCOO]- 303.064101 170.5
[M+CH3COO]- 317.079751 193.2
[M+Na-2H]- 279.040566 155.4
[M]+ 258.06535142 159.6
[M]- 258.06644858 159.6
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