CID 14375

Nsc79243

Structural Information

Molecular Formula
C13H17ClFNO2
SMILES
C1=CC(=CC(=C1)N(CCF)CCCl)CCC(=O)O
InChI
InChI=1S/C13H17ClFNO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKey
RQGPUUZYEPQVLC-UHFFFAOYSA-N
Compound name
3-[3-[2-chloroethyl(2-fluoroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.09317 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10045 160.3
[M+Na]+ 296.08239 166.6
[M-H]- 272.08589 161.9
[M+NH4]+ 291.12699 177.0
[M+K]+ 312.05633 162.5
[M+H-H2O]+ 256.09043 153.4
[M+HCOO]- 318.09137 177.6
[M+CH3COO]- 332.10702 200.6
[M+Na-2H]- 294.06784 162.4
[M]+ 273.09262 163.2
[M]- 273.09372 163.2
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.