CID 70834

1142-39-8

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCCCOC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKey
HBQUXMZZODHFMJ-UHFFFAOYSA-N
Compound name
4-hexoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

1402
Patents

222.1256 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.1
[M+Na]+ 245.11482 157.2
[M-H]- 221.11832 152.9
[M+NH4]+ 240.15942 168.8
[M+K]+ 261.08876 154.9
[M+H-H2O]+ 205.12286 144.8
[M+HCOO]- 267.12380 172.7
[M+CH3COO]- 281.13945 187.9
[M+Na-2H]- 243.10027 154.7
[M]+ 222.12505 153.9
[M]- 222.12615 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