CID 108872

2-[4-(hexyloxy)phenyl]acetic acid

Structural Information

Molecular Formula
C14H20O3
SMILES
CCCCCCOC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C14H20O3/c1-2-3-4-5-10-17-13-8-6-12(7-9-13)11-14(15)16/h6-9H,2-5,10-11H2,1H3,(H,15,16)
InChIKey
NPDQZDCDWUBCQK-UHFFFAOYSA-N
Compound name
2-(4-hexoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

236.14125 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.148526 155.7
[M+Na]+ 259.130468 161.4
[M-H]- 235.133974 157.4
[M+NH4]+ 254.175073 172.8
[M+K]+ 275.104408 158.8
[M+H-H2O]+ 219.138510 149.2
[M+HCOO]- 281.139451 177.0
[M+CH3COO]- 295.155101 190.9
[M+Na-2H]- 257.115916 158.8
[M]+ 236.14070142 158.9
[M]- 236.14179858 158.9
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