CID 27380

2-(4-butoxy-3-chlorophenyl)acetic acid

Structural Information

Molecular Formula
C12H15ClO3
SMILES
CCCCOC1=C(C=C(C=C1)CC(=O)O)Cl
InChI
InChI=1S/C12H15ClO3/c1-2-3-6-16-11-5-4-9(7-10(11)13)8-12(14)15/h4-5,7H,2-3,6,8H2,1H3,(H,14,15)
InChIKey
LXZKVRZDXPACMC-UHFFFAOYSA-N
Compound name
2-(4-butoxy-3-chlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

242.07097 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.078246 151.0
[M+Na]+ 265.060188 159.3
[M-H]- 241.063694 153.3
[M+NH4]+ 260.104793 169.1
[M+K]+ 281.034128 155.2
[M+H-H2O]+ 225.068230 146.1
[M+HCOO]- 287.069171 168.4
[M+CH3COO]- 301.084821 189.9
[M+Na-2H]- 263.045636 154.1
[M]+ 242.07042142 155.9
[M]- 242.07151858 155.9
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