CID 21115459

Schembl2550963

Structural Information

Molecular Formula
C17H26O2
SMILES
CCCCCCCCCC(C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-16(17(18)19)15-12-9-8-10-13-15/h8-10,12-13,16H,2-7,11,14H2,1H3,(H,18,19)
InChIKey
MFFBRYVNFNFSMY-UHFFFAOYSA-N
Compound name
2-phenylundecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

262.19327 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 167.6
[M+Na]+ 285.182488 170.8
[M-H]- 261.185994 168.3
[M+NH4]+ 280.227093 183.3
[M+K]+ 301.156428 167.4
[M+H-H2O]+ 245.190530 160.6
[M+HCOO]- 307.191471 186.6
[M+CH3COO]- 321.207121 197.6
[M+Na-2H]- 283.167936 168.4
[M]+ 262.19272142 169.4
[M]- 262.19381858 169.4
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