CID 380473

Nsc666069

Structural Information

Molecular Formula
C18H28O3
SMILES
C1=CC=C(C=C1)OCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H28O3/c19-18(20)15-11-6-4-2-1-3-5-7-12-16-21-17-13-9-8-10-14-17/h8-10,13-14H,1-7,11-12,15-16H2,(H,19,20)
InChIKey
GTXSPRZNTXKQPN-UHFFFAOYSA-N
Compound name
12-phenoxydodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

292.20386 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 174.7
[M+Na]+ 315.19308 177.6
[M-H]- 291.19658 175.0
[M+NH4]+ 310.23768 189.1
[M+K]+ 331.16702 174.0
[M+H-H2O]+ 275.20112 167.0
[M+HCOO]- 337.20206 194.5
[M+CH3COO]- 351.21771 201.7
[M+Na-2H]- 313.17853 176.2
[M]+ 292.20331 178.9
[M]- 292.20441 178.9
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

No patent data available for this compound.