CID 9936

2,6-dinitro-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C7H4F3N3O4
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKey
VACNDKUQVLNNLD-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

106
Patents

251.0154 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.02268 141.4
[M+Na]+ 274.00462 149.2
[M-H]- 250.00812 141.6
[M+NH4]+ 269.04922 156.1
[M+K]+ 289.97856 139.0
[M+H-H2O]+ 234.01266 142.3
[M+HCOO]- 296.01360 163.8
[M+CH3COO]- 310.02925 184.0
[M+Na-2H]- 271.99007 149.9
[M]+ 251.01485 133.4
[M]- 251.01595 133.4
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