CID 472738

Nsc676446

Structural Information

Molecular Formula
C18H17F3N2O6
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N1)C(=O)CC(C(=O)OC)NC(=O)C(F)(F)F
InChI
InChI=1S/C18H17F3N2O6/c1-3-29-16(26)14-13(9-6-4-5-7-10(9)22-14)12(24)8-11(15(25)28-2)23-17(27)18(19,20)21/h4-7,11,22H,3,8H2,1-2H3,(H,23,27)
InChIKey
KBKCITLFWGMLKS-UHFFFAOYSA-N
Compound name
ethyl 3-[4-methoxy-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1H-indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.10388 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.11116 189.5
[M+Na]+ 437.09310 195.2
[M-H]- 413.09660 187.6
[M+NH4]+ 432.13770 199.9
[M+K]+ 453.06704 193.1
[M+H-H2O]+ 397.10114 180.2
[M+HCOO]- 459.10208 203.5
[M+CH3COO]- 473.11773 222.4
[M+Na-2H]- 435.07855 187.7
[M]+ 414.10333 190.7
[M]- 414.10443 190.7
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.