CID 496842

Nsc699820

Structural Information

Molecular Formula
C20H18F6N4O8S2
SMILES
C1CCC(C(C1)NS(=O)(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])NS(=O)(=O)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C20H18F6N4O8S2/c21-19(22,23)11-5-7-17(15(9-11)29(31)32)39(35,36)27-13-3-1-2-4-14(13)28-40(37,38)18-8-6-12(20(24,25)26)10-16(18)30(33)34/h5-10,13-14,27-28H,1-4H2
InChIKey
SYLBEXNEKUBWKT-UHFFFAOYSA-N
Compound name
2-nitro-N-[2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexyl]-4-(trifluoromethyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.047 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.05428 213.8
[M+Na]+ 643.03622 212.4
[M-H]- 619.03972 212.5
[M+NH4]+ 638.08082 231.9
[M+K]+ 659.01016 198.5
[M+H-H2O]+ 603.04426 207.7
[M+HCOO]- 665.04520 248.5
[M+CH3COO]- 679.06085 241.9
[M+Na-2H]- 641.02167 226.7
[M]+ 620.04645 200.4
[M]- 620.04755 200.4
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.