CID 94399

29091-20-1

Structural Information

Molecular Formula
C13H15ClF3N3O4
SMILES
CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H15ClF3N3O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(15,16)17)10(14)12(11)20(23)24/h7H,3-6H2,1-2H3
InChIKey
MYVMMXACRYYJJK-UHFFFAOYSA-N
Compound name
3-chloro-2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

369.0703 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.07758 188.7
[M+Na]+ 392.05952 193.3
[M+NH4]+ 387.10412 195.9
[M+K]+ 408.03346 200.1
[M-H]- 368.06302 184.7
[M+Na-2H]- 390.04497 185.0
[M]+ 369.06975 190.0
[M]- 369.07085 190.0
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