CID 2817900

Ccg-56230

Structural Information

Molecular Formula
C18H17ClF3N3O3
SMILES
CCOC(=O)C(C(F)(F)F)(NCC1=CC=CC=N1)NC(=O)C2=CC=CC=C2Cl
InChI
InChI=1S/C18H17ClF3N3O3/c1-2-28-16(27)17(18(20,21)22,24-11-12-7-5-6-10-23-12)25-15(26)13-8-3-4-9-14(13)19/h3-10,24H,2,11H2,1H3,(H,25,26)
InChIKey
SVDPQSBQIZLVFK-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylmethylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

415.09106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.098336 190.6
[M+Na]+ 438.080278 196.2
[M-H]- 414.083784 191.7
[M+NH4]+ 433.124883 199.4
[M+K]+ 454.054218 190.9
[M+H-H2O]+ 398.088320 179.7
[M+HCOO]- 460.089261 202.6
[M+CH3COO]- 474.104911 224.4
[M+Na-2H]- 436.065726 194.5
[M]+ 415.09051142 190.0
[M]- 415.09160858 190.0
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

No patent data available for this compound.