CID 383666

Nsc672084

Structural Information

Molecular Formula
C22H21F3N4O6S
SMILES
CCOC(=O)C(C(F)(F)F)(NC1=CC=C(C=C1)S(=O)(=O)NC2=NOC(=C2)C)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H21F3N4O6S/c1-3-34-20(31)21(22(23,24)25,27-19(30)15-7-5-4-6-8-15)26-16-9-11-17(12-10-16)36(32,33)29-18-13-14(2)35-28-18/h4-13,26H,3H2,1-2H3,(H,27,30)(H,28,29)
InChIKey
BIDHEVOACWBNGV-UHFFFAOYSA-N
Compound name
ethyl 2-benzamido-3,3,3-trifluoro-2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.1134 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.12068 215.4
[M+Na]+ 549.10262 219.1
[M-H]- 525.10612 220.6
[M+NH4]+ 544.14722 218.7
[M+K]+ 565.07656 216.8
[M+H-H2O]+ 509.11066 204.0
[M+HCOO]- 571.11160 227.1
[M+CH3COO]- 585.12725 244.4
[M+Na-2H]- 547.08807 220.1
[M]+ 526.11285 216.6
[M]- 526.11395 216.6
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.