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 170.8
[M+Na]+ 335.10204 176.1
[M-H]- 311.10554 172.5
[M+NH4]+ 330.14664 185.5
[M+K]+ 351.07598 172.6
[M+H-H2O]+ 295.11008 165.3
[M+HCOO]- 357.11102 184.6
[M+CH3COO]- 371.12667 203.8
[M+Na-2H]- 333.08749 169.1
[M]+ 312.11227 175.9
[M]- 312.11337 175.9
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.