CID 120049

4-butylbenzoyl chloride

Structural Information

Molecular Formula
C11H13ClO
SMILES
CCCCC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C11H13ClO/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3
InChIKey
OUOWCSJYDCPVDM-UHFFFAOYSA-N
Compound name
4-butylbenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

731
Patents

196.06549 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.072766 140.6
[M+Na]+ 219.054708 149.0
[M-H]- 195.058214 144.1
[M+NH4]+ 214.099313 161.1
[M+K]+ 235.028648 144.9
[M+H-H2O]+ 179.062750 135.8
[M+HCOO]- 241.063691 159.4
[M+CH3COO]- 255.079341 184.4
[M+Na-2H]- 217.040156 145.4
[M]+ 196.06494142 143.7
[M]- 196.06603858 143.7
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