CID 151922

14507-27-8

Structural Information

Molecular Formula
C18H28O2
SMILES
C1=CC=C(C=C1)CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)
InChIKey
IXEHFJJSVBVZHI-UHFFFAOYSA-N
Compound name
12-phenyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

98
Patents

276.20892 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 171.7
[M+Na]+ 299.19814 174.7
[M-H]- 275.20164 172.1
[M+NH4]+ 294.24274 186.8
[M+K]+ 315.17208 170.5
[M+H-H2O]+ 259.20618 164.3
[M+HCOO]- 321.20712 191.3
[M+CH3COO]- 335.22277 199.8
[M+Na-2H]- 297.18359 173.2
[M]+ 276.20837 174.4
[M]- 276.20947 174.4
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