CID 16379

2077-99-8

Structural Information

Molecular Formula
C10H10F3N3O4
SMILES
CCCNC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C10H10F3N3O4/c1-2-3-14-9-7(15(17)18)4-6(10(11,12)13)5-8(9)16(19)20/h4-5,14H,2-3H2,1H3
InChIKey
QXXIZJPWGJDHKR-UHFFFAOYSA-N
Compound name
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

33
Patents

293.06235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.069626 155.9
[M+Na]+ 316.051568 162.5
[M-H]- 292.055074 156.1
[M+NH4]+ 311.096173 169.3
[M+K]+ 332.025508 151.9
[M+H-H2O]+ 276.059610 156.2
[M+HCOO]- 338.060551 177.9
[M+CH3COO]- 352.076201 193.7
[M+Na-2H]- 314.037016 163.9
[M]+ 293.06180142 149.9
[M]- 293.06289858 149.9
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