CID 170863

4-hexylbenzoyl chloride

Structural Information

Molecular Formula
C13H17ClO
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3
InChIKey
XRAHLPNMIIAEPP-UHFFFAOYSA-N
Compound name
4-hexylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

355
Patents

224.09679 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10407 150.1
[M+Na]+ 247.08601 157.6
[M-H]- 223.08951 153.2
[M+NH4]+ 242.13061 169.4
[M+K]+ 263.05995 153.0
[M+H-H2O]+ 207.09405 144.8
[M+HCOO]- 269.09499 168.2
[M+CH3COO]- 283.11064 190.4
[M+Na-2H]- 245.07146 153.8
[M]+ 224.09624 154.0
[M]- 224.09734 154.0
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