CID 458220

Schembl20981377

Structural Information

Molecular Formula
C14H20O4
SMILES
CCCCCC1=CC(=C(C(=C1)OC)C(=O)O)OC
InChI
InChI=1S/C14H20O4/c1-4-5-6-7-10-8-11(17-2)13(14(15)16)12(9-10)18-3/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKey
NTVJBGCGSUKMQW-UHFFFAOYSA-N
Compound name
2,6-dimethoxy-4-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

252.13615 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14343 157.0
[M+Na]+ 275.12537 164.5
[M-H]- 251.12887 159.5
[M+NH4]+ 270.16997 174.1
[M+K]+ 291.09931 162.6
[M+H-H2O]+ 235.13341 150.9
[M+HCOO]- 297.13435 178.5
[M+CH3COO]- 311.15000 195.4
[M+Na-2H]- 273.11082 158.9
[M]+ 252.13560 162.6
[M]- 252.13670 162.6
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