CID 14749100

2-hydroxy-4-methoxy-6-pentylbenzoic acid

Structural Information

Molecular Formula
C13H18O4
SMILES
CCCCCC1=C(C(=CC(=C1)OC)O)C(=O)O
InChI
InChI=1S/C13H18O4/c1-3-4-5-6-9-7-10(17-2)8-11(14)12(9)13(15)16/h7-8,14H,3-6H2,1-2H3,(H,15,16)
InChIKey
JWSADSZPLGCVPA-UHFFFAOYSA-N
Compound name
2-hydroxy-4-methoxy-6-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.12051 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.2
[M+Na]+ 261.10973 160.6
[M-H]- 237.11323 154.3
[M+NH4]+ 256.15433 170.0
[M+K]+ 277.08367 158.1
[M+H-H2O]+ 221.11777 147.4
[M+HCOO]- 283.11871 173.4
[M+CH3COO]- 297.13436 190.0
[M+Na-2H]- 259.09518 155.0
[M]+ 238.11996 156.4
[M]- 238.12106 156.4
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