CID 12010675

4-[[6-(3-chloro-1-oxopropoxy)hexyl]oxy]benzoic acid

Structural Information

Molecular Formula
C16H21ClO5
SMILES
C1=CC(=CC=C1C(=O)O)OCCCCCCOC(=O)CCCl
InChI
InChI=1S/C16H21ClO5/c17-10-9-15(18)22-12-4-2-1-3-11-21-14-7-5-13(6-8-14)16(19)20/h5-8H,1-4,9-12H2,(H,19,20)
InChIKey
YZNWEIUTUQFLLH-UHFFFAOYSA-N
Compound name
4-[6-(3-chloropropanoyloxy)hexoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

328.10776 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11504 174.0
[M+Na]+ 351.09698 179.5
[M-H]- 327.10048 175.3
[M+NH4]+ 346.14158 188.0
[M+K]+ 367.07092 175.6
[M+H-H2O]+ 311.10502 167.8
[M+HCOO]- 373.10596 189.8
[M+CH3COO]- 387.12161 204.0
[M+Na-2H]- 349.08243 174.7
[M]+ 328.10721 181.6
[M]- 328.10831 181.6
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