CID 383668

Nsc672086

Structural Information

Molecular Formula
C13H9F12N3O3S
SMILES
C1=CC(=CC=C1NC(C(F)(F)F)(C(F)(F)F)NC(=O)C(C(F)(F)F)C(F)(F)F)S(=O)(=O)N
InChI
InChI=1S/C13H9F12N3O3S/c14-9(15,16)7(10(17,18)19)8(29)28-11(12(20,21)22,13(23,24)25)27-5-1-3-6(4-2-5)32(26,30)31/h1-4,7,27H,(H,28,29)(H2,26,30,31)
InChIKey
ZENVHWHAHYMLHK-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-N-[1,1,1,3,3,3-hexafluoro-2-(4-sulfamoylanilino)propan-2-yl]-2-(trifluoromethyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

515.0173 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.02458 192.9
[M+Na]+ 538.00652 198.9
[M-H]- 514.01002 181.3
[M+NH4]+ 533.05112 197.5
[M+K]+ 553.98046 194.6
[M+H-H2O]+ 498.01456 177.5
[M+HCOO]- 560.01550 190.9
[M+CH3COO]- 574.03115 239.8
[M+Na-2H]- 535.99197 195.2
[M]+ 515.01675 174.7
[M]- 515.01785 174.7
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.