CID 827438

3-methoxy-4-(3-methylbutoxy)benzoic acid

Structural Information

Molecular Formula
C13H18O4
SMILES
CC(C)CCOC1=C(C=C(C=C1)C(=O)O)OC
InChI
InChI=1S/C13H18O4/c1-9(2)6-7-17-11-5-4-10(13(14)15)8-12(11)16-3/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKey
ZQKSBWFZSKQIQU-UHFFFAOYSA-N
Compound name
3-methoxy-4-(3-methylbutoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.12051 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.7
[M+Na]+ 261.10973 164.5
[M+NH4]+ 256.15433 160.0
[M+K]+ 277.08367 159.9
[M-H]- 237.11323 153.8
[M+Na-2H]- 259.09518 157.7
[M]+ 238.11996 155.0
[M]- 238.12106 155.0
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