CID 24846215

Af 563

Structural Information

Molecular Formula
C16H21ClO4
SMILES
CCCCCC(C1=CC=C(C=C1)Cl)OC(=O)CCC(=O)O
InChI
InChI=1S/C16H21ClO4/c1-2-3-4-5-14(12-6-8-13(17)9-7-12)21-16(20)11-10-15(18)19/h6-9,14H,2-5,10-11H2,1H3,(H,18,19)
InChIKey
NPIZSKPGNBPLAQ-UHFFFAOYSA-N
Compound name
4-[1-(4-chlorophenyl)hexoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.11282 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12010 171.4
[M+Na]+ 335.10204 176.9
[M-H]- 311.10554 172.9
[M+NH4]+ 330.14664 186.2
[M+K]+ 351.07598 172.8
[M+H-H2O]+ 295.11008 165.7
[M+HCOO]- 357.11102 186.1
[M+CH3COO]- 371.12667 202.9
[M+Na-2H]- 333.08749 170.8
[M]+ 312.11227 177.0
[M]- 312.11337 177.0
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

No patent data available for this compound.