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

0
Patents

258.0659 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07318 152.8
[M+Na]+ 281.05512 161.9
[M-H]- 257.05862 155.5
[M+NH4]+ 276.09972 170.5
[M+K]+ 297.02906 158.5
[M+H-H2O]+ 241.06316 148.0
[M+HCOO]- 303.06410 170.5
[M+CH3COO]- 317.07975 193.2
[M+Na-2H]- 279.04057 155.4
[M]+ 258.06535 159.6
[M]- 258.06645 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