CID 2724182

4-heptyloxybenzoyl chloride

Structural Information

Molecular Formula
C14H19ClO2
SMILES
CCCCCCCOC1=CC=C(C=C1)C(=O)Cl
InChI
InChI=1S/C14H19ClO2/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3
InChIKey
OTHIDQZVUQAMEW-UHFFFAOYSA-N
Compound name
4-heptoxybenzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

254.10736 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11464 157.9
[M+Na]+ 277.09658 164.9
[M-H]- 253.10008 160.8
[M+NH4]+ 272.14118 175.9
[M+K]+ 293.07052 160.6
[M+H-H2O]+ 237.10462 152.2
[M+HCOO]- 299.10556 175.9
[M+CH3COO]- 313.12121 195.3
[M+Na-2H]- 275.08203 161.0
[M]+ 254.10681 163.6
[M]- 254.10791 163.6
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