CID 118978

36438-51-4

Structural Information

Molecular Formula
C11H11ClF3N3O4
SMILES
CCN(CC)C1=C(C=C(C(=C1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H11ClF3N3O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(13,14)15)8(12)10(9)18(21)22/h5H,3-4H2,1-2H3
InChIKey
USJZRMMIXCKQRV-UHFFFAOYSA-N
Compound name
3-chloro-N,N-diethyl-2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

341.03903 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04631 168.0
[M+Na]+ 364.02825 175.2
[M-H]- 340.03175 169.1
[M+NH4]+ 359.07285 198.7
[M+K]+ 380.00219 164.4
[M+H-H2O]+ 324.03629 169.4
[M+HCOO]- 386.03723 185.6
[M+CH3COO]- 400.05288 204.8
[M+Na-2H]- 362.01370 173.4
[M]+ 341.03848 166.0
[M]- 341.03958 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe