CID 20632

Benzene, (1-pentyloctyl)-

Structural Information

Molecular Formula
C19H32
SMILES
CCCCCCCC(CCCCC)C1=CC=CC=C1
InChI
InChI=1S/C19H32/c1-3-5-7-8-11-15-18(14-10-6-4-2)19-16-12-9-13-17-19/h9,12-13,16-18H,3-8,10-11,14-15H2,1-2H3
InChIKey
OTSYFFDVDLHIKX-UHFFFAOYSA-N
Compound name
tridecan-6-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

260.2504 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.25768 170.6
[M+Na]+ 283.23962 173.5
[M-H]- 259.24312 172.3
[M+NH4]+ 278.28422 187.4
[M+K]+ 299.21356 169.5
[M+H-H2O]+ 243.24766 163.2
[M+HCOO]- 305.24860 190.8
[M+CH3COO]- 319.26425 202.5
[M+Na-2H]- 281.22507 172.1
[M]+ 260.24985 173.5
[M]- 260.25095 173.5
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.