CID 39873

5-isobutoxy-m-tolylacetic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CC1=CC(=CC(=C1)OCC(C)C)CC(=O)O
InChI
InChI=1S/C13H18O3/c1-9(2)8-16-12-5-10(3)4-11(6-12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)
InChIKey
HMFYDQKPYBXSOE-UHFFFAOYSA-N
Compound name
2-[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.2
[M+Na]+ 245.11482 157.1
[M-H]- 221.11832 152.6
[M+NH4]+ 240.15942 168.2
[M+K]+ 261.08876 155.3
[M+H-H2O]+ 205.12286 144.4
[M+HCOO]- 267.12380 170.9
[M+CH3COO]- 281.13945 190.0
[M+Na-2H]- 243.10027 152.0
[M]+ 222.12505 152.9
[M]- 222.12615 152.9
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.