CID 236555

Nsc39136

Structural Information

Molecular Formula
C14H6F6N2O6S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)S(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C14H6F6N2O6S/c15-13(16,17)9-5-7(21(23)24)1-3-11(9)29(27,28)12-4-2-8(22(25)26)6-10(12)14(18,19)20/h1-6H
InChIKey
QERKRZJJGJXZMI-UHFFFAOYSA-N
Compound name
4-nitro-1-[4-nitro-2-(trifluoromethyl)phenyl]sulfonyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

443.98508 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.99236 181.9
[M+Na]+ 466.97430 188.6
[M-H]- 442.97780 181.5
[M+NH4]+ 462.01890 188.9
[M+K]+ 482.94824 175.6
[M+H-H2O]+ 426.98234 178.2
[M+HCOO]- 488.98328 192.1
[M+CH3COO]- 502.99893 211.4
[M+Na-2H]- 464.95975 190.6
[M]+ 443.98453 173.4
[M]- 443.98563 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe