CID 176134

2-tert-butyl-4,6-dintro-2',4',6'-trichlorodiphenylamine

Structural Information

Molecular Formula
C16H14Cl3N3O4
SMILES
CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])NC2=C(C=C(C=C2Cl)Cl)Cl
InChI
InChI=1S/C16H14Cl3N3O4/c1-16(2,3)10-6-9(21(23)24)7-13(22(25)26)14(10)20-15-11(18)4-8(17)5-12(15)19/h4-7,20H,1-3H3
InChIKey
JTLAFXQYRJTRMP-UHFFFAOYSA-N
Compound name
2-tert-butyl-4,6-dinitro-N-(2,4,6-trichlorophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

417.00497 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.01225 198.4
[M+Na]+ 439.99419 204.0
[M-H]- 415.99769 202.4
[M+NH4]+ 435.03879 207.9
[M+K]+ 455.96813 191.4
[M+H-H2O]+ 400.00223 202.2
[M+HCOO]- 462.00317 207.2
[M+CH3COO]- 476.01882 214.9
[M+Na-2H]- 437.97964 201.6
[M]+ 417.00442 200.2
[M]- 417.00552 200.2
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