CID 4401886

4'-phenoxy-2,4,6-trinitrodiphenylamine

Structural Information

Molecular Formula
C18H12N4O7
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O7/c23-20(24)13-10-16(21(25)26)18(17(11-13)22(27)28)19-12-6-8-15(9-7-12)29-14-4-2-1-3-5-14/h1-11,19H
InChIKey
XYHLXVACXKGEHH-UHFFFAOYSA-N
Compound name
2,4,6-trinitro-N-(4-phenoxyphenyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0706 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.07788 189.8
[M+Na]+ 419.05982 190.5
[M-H]- 395.06332 198.0
[M+NH4]+ 414.10442 195.3
[M+K]+ 435.03376 175.7
[M+H-H2O]+ 379.06786 191.0
[M+HCOO]- 441.06880 214.0
[M+CH3COO]- 455.08445 207.9
[M+Na-2H]- 417.04527 199.0
[M]+ 396.07005 184.6
[M]- 396.07115 184.6
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

No patent data available for this compound.