CID 101781610

Schembl21753581

Structural Information

Molecular Formula
C15H21ClO3
SMILES
CC1=CC(=C(C=C1Cl)C)OCCCC(C)(C)C(=O)O
InChI
InChI=1S/C15H21ClO3/c1-10-9-13(11(2)8-12(10)16)19-7-5-6-15(3,4)14(17)18/h8-9H,5-7H2,1-4H3,(H,17,18)
InChIKey
KQHMXTXPFNYEFF-UHFFFAOYSA-N
Compound name
5-(4-chloro-2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

284.11792 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.125196 163.7
[M+Na]+ 307.107138 172.1
[M-H]- 283.110644 166.3
[M+NH4]+ 302.151743 180.6
[M+K]+ 323.081078 167.9
[M+H-H2O]+ 267.115180 159.2
[M+HCOO]- 329.116121 178.6
[M+CH3COO]- 343.131771 200.5
[M+Na-2H]- 305.092586 165.5
[M]+ 284.11737142 169.8
[M]- 284.11846858 169.8
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

patents stripe