CID 94398

2,4-dichloro-3,5-dinitrobenzotrifluoride

Structural Information

Molecular Formula
C7HCl2F3N2O4
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)C(F)(F)F
InChI
InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
InChIKey
DPQYRXNRGNLPFC-UHFFFAOYSA-N
Compound name
2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

121
Patents

303.92654 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.93382 152.9
[M+Na]+ 326.91576 162.1
[M-H]- 302.91926 152.3
[M+NH4]+ 321.96036 167.3
[M+K]+ 342.88970 150.2
[M+H-H2O]+ 286.92380 156.5
[M+HCOO]- 348.92474 165.4
[M+CH3COO]- 362.94039 189.8
[M+Na-2H]- 324.90121 159.4
[M]+ 303.92599 150.4
[M]- 303.92709 150.4
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