CID 384761

Nsc675197

Structural Information

Molecular Formula
C19H22F3N5O6S
SMILES
CCC(=O)NC(C(=O)OCC)(C(F)(F)F)NC1=CC=C(C=C1)S(=O)(=O)NC2=NN=C(C=C2)OC
InChI
InChI=1S/C19H22F3N5O6S/c1-4-15(28)24-18(19(20,21)22,17(29)33-5-2)23-12-6-8-13(9-7-12)34(30,31)27-14-10-11-16(32-3)26-25-14/h6-11,23H,4-5H2,1-3H3,(H,24,28)(H,25,27)
InChIKey
YGQANBCTQPYFME-UHFFFAOYSA-N
Compound name
ethyl 3,3,3-trifluoro-2-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]anilino]-2-(propanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.1243 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.13158 209.3
[M+Na]+ 528.11352 212.8
[M-H]- 504.11702 208.9
[M+NH4]+ 523.15812 211.9
[M+K]+ 544.08746 209.6
[M+H-H2O]+ 488.12156 197.0
[M+HCOO]- 550.12250 219.2
[M+CH3COO]- 564.13815 242.1
[M+Na-2H]- 526.09897 214.5
[M]+ 505.12375 210.6
[M]- 505.12485 210.6
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.