CID 2227980

4-butoxy-3-methoxybenzoic acid

Structural Information

Molecular Formula
C12H16O4
SMILES
CCCCOC1=C(C=C(C=C1)C(=O)O)OC
InChI
InChI=1S/C12H16O4/c1-3-4-7-16-10-6-5-9(12(13)14)8-11(10)15-2/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
WCFJMRPLUAGPTG-UHFFFAOYSA-N
Compound name
4-butoxy-3-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

224.10486 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.11214 149.3
[M+Na]+ 247.09408 160.7
[M+NH4]+ 242.13868 156.0
[M+K]+ 263.06802 155.4
[M-H]- 223.09758 149.7
[M+Na-2H]- 245.07953 153.9
[M]+ 224.10431 150.8
[M]- 224.10541 150.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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