CID 384777

Nsc675213

Structural Information

Molecular Formula
C18H20F3N5O6S
SMILES
CCOC(=O)C(C(F)(F)F)(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CC=N2)NC(=O)OCC
InChI
InChI=1S/C18H20F3N5O6S/c1-3-31-14(27)17(18(19,20)21,25-16(28)32-4-2)24-12-6-8-13(9-7-12)33(29,30)26-15-22-10-5-11-23-15/h5-11,24H,3-4H2,1-2H3,(H,25,28)(H,22,23,26)
InChIKey
NHOXJFHCFJIUFI-UHFFFAOYSA-N
Compound name
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.10864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.11592 204.6
[M+Na]+ 514.09786 207.8
[M-H]- 490.10136 204.1
[M+NH4]+ 509.14246 207.5
[M+K]+ 530.07180 204.7
[M+H-H2O]+ 474.10590 192.3
[M+HCOO]- 536.10684 214.9
[M+CH3COO]- 550.12249 237.3
[M+Na-2H]- 512.08331 210.8
[M]+ 491.10809 205.1
[M]- 491.10919 205.1
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.