CID 20029

Nsc 85214

Structural Information

Molecular Formula
C14H19ClFNO2
SMILES
C1=CC(=CC=C1CCCC(=O)O)N(CCF)CCCl
InChI
InChI=1S/C14H19ClFNO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
InChIKey
OWBUABLEZFMTMG-UHFFFAOYSA-N
Compound name
4-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.10883 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.11611 165.0
[M+Na]+ 310.09805 170.8
[M-H]- 286.10155 166.4
[M+NH4]+ 305.14265 181.1
[M+K]+ 326.07199 166.5
[M+H-H2O]+ 270.10609 157.9
[M+HCOO]- 332.10703 182.0
[M+CH3COO]- 346.12268 203.6
[M+Na-2H]- 308.08350 166.5
[M]+ 287.10828 168.2
[M]- 287.10938 168.2
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.