CID 104714

4-decylbenzoyl chloride

Structural Information

Molecular Formula
C17H25ClO
SMILES
CCCCCCCCCCC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C17H25ClO/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)17(18)19/h11-14H,2-10H2,1H3
InChIKey
HEWLDHSFOQXCSI-UHFFFAOYSA-N
Compound name
4-decylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

90
Patents

280.1594 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16668 168.8
[M+Na]+ 303.14862 174.6
[M-H]- 279.15212 171.2
[M+NH4]+ 298.19322 185.9
[M+K]+ 319.12256 169.0
[M+H-H2O]+ 263.15666 162.7
[M+HCOO]- 325.15760 185.6
[M+CH3COO]- 339.17325 202.3
[M+Na-2H]- 301.13407 170.3
[M]+ 280.15885 174.2
[M]- 280.15995 174.2
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