CID 28971649

5-(2,5-dimethylphenoxy)pentanoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CC1=CC(=C(C=C1)C)OCCCCC(=O)O
InChI
InChI=1S/C13H18O3/c1-10-6-7-11(2)12(9-10)16-8-4-3-5-13(14)15/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
InChIKey
GDELSTPAOVZJKB-UHFFFAOYSA-N
Compound name
5-(2,5-dimethylphenoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

222.1256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.3
[M+Na]+ 245.11482 157.3
[M-H]- 221.11832 152.5
[M+NH4]+ 240.15942 168.3
[M+K]+ 261.08876 155.1
[M+H-H2O]+ 205.12286 144.3
[M+HCOO]- 267.12380 171.9
[M+CH3COO]- 281.13945 189.1
[M+Na-2H]- 243.10027 153.3
[M]+ 222.12505 153.6
[M]- 222.12615 153.6
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