CID 163803

2-tert-butyl-4,6-dinitro-n-(2,4,6-tribromophenyl)aniline

Structural Information

Molecular Formula
C16H14Br3N3O4
SMILES
CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])NC2=C(C=C(C=C2Br)Br)Br
InChI
InChI=1S/C16H14Br3N3O4/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
VSIHZAWEBKZKHG-UHFFFAOYSA-N
Compound name
2-tert-butyl-4,6-dinitro-N-(2,4,6-tribromophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

548.85345 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.86073 203.2
[M+Na]+ 571.84267 207.4
[M-H]- 547.84617 209.3
[M+NH4]+ 566.88727 211.5
[M+K]+ 587.81661 187.2
[M+H-H2O]+ 531.85071 217.1
[M+HCOO]- 593.85165 211.6
[M+CH3COO]- 607.86730 235.3
[M+Na-2H]- 569.82812 204.4
[M]+ 548.85290 242.8
[M]- 548.85400 242.8
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