CID 53741002

Ppoh

Structural Information

Molecular Formula
C15H18O3
SMILES
C#CCOC1=CC=CC=C1CCCCCC(=O)O
InChI
InChI=1S/C15H18O3/c1-2-12-18-14-10-7-6-9-13(14)8-4-3-5-11-15(16)17/h1,6-7,9-10H,3-5,8,11-12H2,(H,16,17)
InChIKey
CUNYTKVXYZYERK-UHFFFAOYSA-N
Compound name
6-(2-prop-2-ynoxyphenyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

97
Patents

246.1256 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 157.3
[M+Na]+ 269.11482 165.5
[M-H]- 245.11832 157.7
[M+NH4]+ 264.15942 172.1
[M+K]+ 285.08876 160.8
[M+H-H2O]+ 229.12286 145.0
[M+HCOO]- 291.12380 172.9
[M+CH3COO]- 305.13945 199.2
[M+Na-2H]- 267.10027 159.2
[M]+ 246.12505 154.6
[M]- 246.12615 154.6
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