CID 24846214

97492-93-8

Structural Information

Molecular Formula
C16H21ClO4
SMILES
CC(C)CCC(C1=CC=C(C=C1)Cl)OC(=O)CCC(=O)O
InChI
InChI=1S/C16H21ClO4/c1-11(2)3-8-14(12-4-6-13(17)7-5-12)21-16(20)10-9-15(18)19/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
InChIKey
IJVMXOZKWHUACE-UHFFFAOYSA-N
Compound name
4-[1-(4-chlorophenyl)-4-methylpentoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.11282 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12010 171.0
[M+Na]+ 335.10204 181.0
[M+NH4]+ 330.14664 176.6
[M+K]+ 351.07598 176.2
[M-H]- 311.10554 170.3
[M+Na-2H]- 333.08749 173.8
[M]+ 312.11227 172.2
[M]- 312.11337 172.2
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

No patent data available for this compound.