CID 1796417

3-chloro-5-methoxy-4-propoxybenzoic acid

Structural Information

Molecular Formula
C11H13ClO4
SMILES
CCCOC1=C(C=C(C=C1Cl)C(=O)O)OC
InChI
InChI=1S/C11H13ClO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
VDZBTNGCKVYNFY-UHFFFAOYSA-N
Compound name
3-chloro-5-methoxy-4-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.05023 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05751 149.2
[M+Na]+ 267.03945 161.9
[M+NH4]+ 262.08405 156.3
[M+K]+ 283.01339 156.3
[M-H]- 243.04295 149.7
[M+Na-2H]- 265.02490 154.1
[M]+ 244.04968 151.3
[M]- 244.05078 151.3
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.