CID 123060

3,5-dinitrobenzotrifluoride

Structural Information

Molecular Formula
C7H3F3N2O4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H
InChIKey
QZADIXWDDVQVKM-UHFFFAOYSA-N
Compound name
1,3-dinitro-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

208
Patents

236.00449 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01177 139.7
[M+Na]+ 258.99371 147.7
[M-H]- 234.99721 140.2
[M+NH4]+ 254.03831 155.5
[M+K]+ 274.96765 137.9
[M+H-H2O]+ 219.00175 140.9
[M+HCOO]- 281.00269 161.8
[M+CH3COO]- 295.01834 179.3
[M+Na-2H]- 256.97916 149.1
[M]+ 236.00394 133.2
[M]- 236.00504 133.2
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