CID 170864

4-heptylbenzoyl chloride

Structural Information

Molecular Formula
C14H19ClO
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C14H19ClO/c1-2-3-4-5-6-7-12-8-10-13(11-9-12)14(15)16/h8-11H,2-7H2,1H3
InChIKey
WHTFLTOKFXTJGV-UHFFFAOYSA-N
Compound name
4-heptylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

173
Patents

238.11244 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11972 154.8
[M+Na]+ 261.10166 161.9
[M-H]- 237.10516 157.7
[M+NH4]+ 256.14626 173.6
[M+K]+ 277.07560 157.0
[M+H-H2O]+ 221.10970 149.3
[M+HCOO]- 283.11064 172.6
[M+CH3COO]- 297.12629 193.4
[M+Na-2H]- 259.08711 157.9
[M]+ 238.11189 159.0
[M]- 238.11299 159.0
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