CID 170812

4-pentylbenzoyl chloride

Structural Information

Molecular Formula
C12H15ClO
SMILES
CCCCCC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C12H15ClO/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h6-9H,2-5H2,1H3
InChIKey
FBBRKYLXMNQFQU-UHFFFAOYSA-N
Compound name
4-pentylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

316
Patents

210.08115 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.088426 145.3
[M+Na]+ 233.070368 153.3
[M-H]- 209.073874 148.7
[M+NH4]+ 228.114973 165.3
[M+K]+ 249.044308 149.0
[M+H-H2O]+ 193.078410 140.3
[M+HCOO]- 255.079351 163.8
[M+CH3COO]- 269.095001 187.4
[M+Na-2H]- 231.055816 149.6
[M]+ 210.08060142 148.9
[M]- 210.08169858 148.9
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