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
2
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 178.0
[M+Na]+ 392.05952 184.4
[M-H]- 368.06302 178.7
[M+NH4]+ 387.10412 206.3
[M+K]+ 408.03346 173.1
[M+H-H2O]+ 352.06756 178.9
[M+HCOO]- 414.06850 217.5
[M+CH3COO]- 428.08415 210.6
[M+Na-2H]- 390.04497 182.3
[M]+ 369.06975 176.6
[M]- 369.07085 176.6
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