CID 3628413

4-(6-hydroxyhexyloxy)benzoic acid

Structural Information

Molecular Formula
C13H18O4
SMILES
C1=CC(=CC=C1C(=O)O)OCCCCCCO
InChI
InChI=1S/C13H18O4/c14-9-3-1-2-4-10-17-12-7-5-11(6-8-12)13(15)16/h5-8,14H,1-4,9-10H2,(H,15,16)
InChIKey
VVYHWYFUTOHXRH-UHFFFAOYSA-N
Compound name
4-(6-hydroxyhexoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

386
Patents

238.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 154.5
[M+Na]+ 261.10973 160.0
[M-H]- 237.11323 154.8
[M+NH4]+ 256.15433 170.6
[M+K]+ 277.08367 157.3
[M+H-H2O]+ 221.11777 148.1
[M+HCOO]- 283.11871 174.7
[M+CH3COO]- 297.13436 187.5
[M+Na-2H]- 259.09518 157.6
[M]+ 238.11996 156.8
[M]- 238.12106 156.8
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