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]+ 261.257676 170.6
[M+Na]+ 283.239618 173.5
[M-H]- 259.243124 172.3
[M+NH4]+ 278.284223 187.4
[M+K]+ 299.213558 169.5
[M+H-H2O]+ 243.247660 163.2
[M+HCOO]- 305.248601 190.8
[M+CH3COO]- 319.264251 202.5
[M+Na-2H]- 281.225066 172.1
[M]+ 260.24985142 173.5
[M]- 260.25094858 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

literature stripe

Patent stripe

patents stripe