CID 94115

P-heptylbiphenyl-p'-carbonyl chloride

Structural Information

Molecular Formula
C20H23ClO
SMILES
CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)Cl
InChI
InChI=1S/C20H23ClO/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)20(21)22/h8-15H,2-7H2,1H3
InChIKey
WTVDKDFDBJREGM-UHFFFAOYSA-N
Compound name
4-(4-heptylphenyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

314.14374 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15102 175.9
[M+Na]+ 337.13296 182.6
[M-H]- 313.13646 181.7
[M+NH4]+ 332.17756 191.3
[M+K]+ 353.10690 175.8
[M+H-H2O]+ 297.14100 168.4
[M+HCOO]- 359.14194 193.1
[M+CH3COO]- 373.15759 207.9
[M+Na-2H]- 335.11841 177.5
[M]+ 314.14319 180.2
[M]- 314.14429 180.2
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

patents stripe