CID 2799606

2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C14H7Cl2F3N2O6S
SMILES
CC1=CC(=C(C=C1Cl)Cl)S(=O)(=O)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
InChIKey
INAZPZCJNPPHGV-UHFFFAOYSA-N
Compound name
1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

457.9354 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.94268 189.2
[M+Na]+ 480.92462 196.3
[M-H]- 456.92812 191.9
[M+NH4]+ 475.96922 197.3
[M+K]+ 496.89856 182.8
[M+H-H2O]+ 440.93266 190.3
[M+HCOO]- 502.93360 194.6
[M+CH3COO]- 516.94925 213.6
[M+Na-2H]- 478.91007 194.6
[M]+ 457.93485 189.1
[M]- 457.93595 189.1
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