CID 173681

3-azido-n-ethyl-n-(2-methyl-2-propenyl)-2,6-dinitro-4-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C13H13F3N6O4
SMILES
CCN(CC(=C)C)C1=C(C=C(C(=C1[N+](=O)[O-])N=[N+]=[N-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C13H13F3N6O4/c1-4-20(6-7(2)3)11-9(21(23)24)5-8(13(14,15)16)10(18-19-17)12(11)22(25)26/h5H,2,4,6H2,1,3H3
InChIKey
GEKUTEMSGFEUOQ-UHFFFAOYSA-N
Compound name
3-azido-N-ethyl-N-(2-methylprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.09503 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10231 230.7
[M+Na]+ 397.08425 244.1
[M-H]- 373.08775 241.0
[M+NH4]+ 392.12885 241.3
[M+K]+ 413.05819 239.6
[M+H-H2O]+ 357.09229 209.2
[M+HCOO]- 419.09323 247.5
[M+CH3COO]- 433.10888 216.2
[M+Na-2H]- 395.06970 225.3
[M]+ 374.09448 216.0
[M]- 374.09558 216.0
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

No patent data available for this compound.