CID 88538

Tris(4-nitrophenyl)amine

Structural Information

Molecular Formula
C18H12N4O6
SMILES
C1=CC(=CC=C1N(C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H
InChIKey
LSNJBIDKQIRWRQ-UHFFFAOYSA-N
Compound name
4-nitro-N,N-bis(4-nitrophenyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

63
Patents

380.07568 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.08296 187.4
[M+Na]+ 403.06490 192.8
[M+NH4]+ 398.10950 195.6
[M+K]+ 419.03884 200.8
[M-H]- 379.06840 184.4
[M+Na-2H]- 401.05035 184.7
[M]+ 380.07513 189.4
[M]- 380.07623 189.4
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

patents stripe