CID 5975865

Nsc 84319

Structural Information

Molecular Formula
C13H15ClFNO2
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)N(CCF)CCCl
InChI
InChI=1S/C13H15ClFNO2/c14-7-9-16(10-8-15)12-4-1-11(2-5-12)3-6-13(17)18/h1-6H,7-10H2,(H,17,18)/b6-3+
InChIKey
NEHQIFYEZKEVMS-ZZXKWVIFSA-N
Compound name
(E)-3-[4-[2-chloroethyl(2-fluoroethyl)amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.07755 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08483 159.3
[M+Na]+ 294.06677 166.0
[M-H]- 270.07027 161.0
[M+NH4]+ 289.11137 176.1
[M+K]+ 310.04071 161.3
[M+H-H2O]+ 254.07481 152.6
[M+HCOO]- 316.07575 176.9
[M+CH3COO]- 330.09140 199.1
[M+Na-2H]- 292.05222 161.4
[M]+ 271.07700 161.4
[M]- 271.07810 161.4
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.