CID 79418565

2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoicacid

Structural Information

Molecular Formula
C14H19ClO3
SMILES
C1=CC(=CC(=C1)Cl)CC(CCCCCO)C(=O)O
InChI
InChI=1S/C14H19ClO3/c15-13-7-4-5-11(10-13)9-12(14(17)18)6-2-1-3-8-16/h4-5,7,10,12,16H,1-3,6,8-9H2,(H,17,18)
InChIKey
ZJSQFZMTAKNEIB-UHFFFAOYSA-N
Compound name
2-[(3-chlorophenyl)methyl]-7-hydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10226 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.10954 161.3
[M+Na]+ 293.09148 167.1
[M-H]- 269.09498 161.5
[M+NH4]+ 288.13608 177.1
[M+K]+ 309.06542 162.1
[M+H-H2O]+ 253.09952 156.1
[M+HCOO]- 315.10046 175.6
[M+CH3COO]- 329.11611 193.0
[M+Na-2H]- 291.07693 162.3
[M]+ 270.10171 164.1
[M]- 270.10281 164.1
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.