CID 39872

5-butoxy-m-tolylacetic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCOC1=CC(=CC(=C1)CC(=O)O)C
InChI
InChI=1S/C13H18O3/c1-3-4-5-16-12-7-10(2)6-11(8-12)9-13(14)15/h6-8H,3-5,9H2,1-2H3,(H,14,15)
InChIKey
PGXJZASUGQVGNJ-UHFFFAOYSA-N
Compound name
2-(3-butoxy-5-methylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.0
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

No patent data available for this compound.