CID 5105671

2,6-di-tert-butyl-4-(2,4,6-trinitro-phenylamino)-phenol

Structural Information

Molecular Formula
C20H24N4O7
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H24N4O7/c1-19(2,3)13-7-11(8-14(18(13)25)20(4,5)6)21-17-15(23(28)29)9-12(22(26)27)10-16(17)24(30)31/h7-10,21,25H,1-6H3
InChIKey
SUHIVLYLNUODSQ-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-(2,4,6-trinitroanilino)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1645 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17178 219.9
[M+Na]+ 455.15372 227.2
[M-H]- 431.15722 226.9
[M+NH4]+ 450.19832 226.4
[M+K]+ 471.12766 224.1
[M+H-H2O]+ 415.16176 195.7
[M+HCOO]- 477.16270 239.3
[M+CH3COO]- 491.17835 214.8
[M+Na-2H]- 453.13917 211.7
[M]+ 432.16395 209.0
[M]- 432.16505 209.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.