CID 94910

4-(pentyloxy)benzoyl chloride

Structural Information

Molecular Formula
C12H15ClO2
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C12H15ClO2/c1-2-3-4-9-15-11-7-5-10(6-8-11)12(13)14/h5-8H,2-4,9H2,1H3
InChIKey
IBQDPNHVFRFCFK-UHFFFAOYSA-N
Compound name
4-pentoxybenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

207
Patents

226.07605 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08333 148.4
[M+Na]+ 249.06527 156.3
[M-H]- 225.06877 151.7
[M+NH4]+ 244.10987 167.6
[M+K]+ 265.03921 152.5
[M+H-H2O]+ 209.07331 143.2
[M+HCOO]- 271.07425 167.1
[M+CH3COO]- 285.08990 189.3
[M+Na-2H]- 247.05072 152.7
[M]+ 226.07550 153.4
[M]- 226.07660 153.4
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.