CID 478256

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]sulfonyl-urea

Structural Information

Molecular Formula
C16H9F9N2O4S
SMILES
C1=CC(=CC=C1OC(F)(F)F)S(=O)(=O)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H9F9N2O4S/c17-14(18,19)8-5-9(15(20,21)22)7-10(6-8)26-13(28)27-32(29,30)12-3-1-11(2-4-12)31-16(23,24)25/h1-7H,(H2,26,27,28)
InChIKey
ROECVUULSPBQBO-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.01395 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.02123 198.3
[M+Na]+ 519.00317 206.5
[M-H]- 495.00667 193.7
[M+NH4]+ 514.04777 204.7
[M+K]+ 534.97711 200.9
[M+H-H2O]+ 479.01121 183.3
[M+HCOO]- 541.01215 203.2
[M+CH3COO]- 555.02780 234.9
[M+Na-2H]- 516.98862 200.6
[M]+ 496.01340 189.2
[M]- 496.01450 189.2
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.