CID 54221

Sodium 2-(5-(4-chlorophenyl)pentyl)oxirane-2-carboxylate

Structural Information

Molecular Formula
C14H17ClO3
SMILES
C1C(O1)(CCCCCC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C14H17ClO3/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17/h5-8H,1-4,9-10H2,(H,16,17)
InChIKey
ACZKTJZXXSHIGF-UHFFFAOYSA-N
Compound name
2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1889
Patents

268.0866 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09388 155.4
[M+Na]+ 291.07582 164.3
[M-H]- 267.07932 162.1
[M+NH4]+ 286.12042 168.0
[M+K]+ 307.04976 161.2
[M+H-H2O]+ 251.08386 150.2
[M+HCOO]- 313.08480 171.5
[M+CH3COO]- 327.10045 195.5
[M+Na-2H]- 289.06127 161.0
[M]+ 268.08605 162.8
[M]- 268.08715 162.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe