CID 4185552

5-chloro-2-(pentyloxy)benzoic acid

Structural Information

Molecular Formula
C12H15ClO3
SMILES
CCCCCOC1=C(C=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C12H15ClO3/c1-2-3-4-7-16-11-6-5-9(13)8-10(11)12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKey
ISNNBBUUAKKBHA-UHFFFAOYSA-N
Compound name
5-chloro-2-pentoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.07097 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07825 151.3
[M+Na]+ 265.06019 164.0
[M+NH4]+ 260.10479 158.8
[M+K]+ 281.03413 157.4
[M-H]- 241.06369 152.2
[M+Na-2H]- 263.04564 156.6
[M]+ 242.07042 153.5
[M]- 242.07152 153.5
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.