CID 170865

4-octylbenzoyl chloride

Structural Information

Molecular Formula
C15H21ClO
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C15H21ClO/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h9-12H,2-8H2,1H3
InChIKey
NEKGDYGTJYCIRI-UHFFFAOYSA-N
Compound name
4-octylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

137
Patents

252.1281 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13538 159.5
[M+Na]+ 275.11732 166.2
[M-H]- 251.12082 162.2
[M+NH4]+ 270.16192 177.7
[M+K]+ 291.09126 161.1
[M+H-H2O]+ 235.12536 153.8
[M+HCOO]- 297.12630 176.9
[M+CH3COO]- 311.14195 196.3
[M+Na-2H]- 273.10277 162.1
[M]+ 252.12755 164.1
[M]- 252.12865 164.1
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