CID 14205677

2-(hexyloxy)benzoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCCCOC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C13H18O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)
InChIKey
BVLVGYXYGXOSOG-UHFFFAOYSA-N
Compound name
2-hexoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1494
Patents

222.1256 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 151.1
[M+Na]+ 245.114818 157.2
[M-H]- 221.118324 152.9
[M+NH4]+ 240.159423 168.8
[M+K]+ 261.088758 154.9
[M+H-H2O]+ 205.122860 144.8
[M+HCOO]- 267.123801 172.7
[M+CH3COO]- 281.139451 187.9
[M+Na-2H]- 243.100266 154.7
[M]+ 222.12505142 153.9
[M]- 222.12614858 153.9
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