CID 4547578

N-(2,4,6-trinitrophenyl)-o-phenetidine

Structural Information

Molecular Formula
C14H12N4O7
SMILES
CCOC1=CC=CC=C1NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O7/c1-2-25-13-6-4-3-5-10(13)15-14-11(17(21)22)7-9(16(19)20)8-12(14)18(23)24/h3-8,15H,2H2,1H3
InChIKey
AJGQPKHCTZQAOX-UHFFFAOYSA-N
Compound name
N-(2-ethoxyphenyl)-2,4,6-trinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.0706 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07788 178.2
[M+Na]+ 371.05982 180.7
[M-H]- 347.06332 184.1
[M+NH4]+ 366.10442 205.5
[M+K]+ 387.03376 166.7
[M+H-H2O]+ 331.06786 181.4
[M+HCOO]- 393.06880 221.3
[M+CH3COO]- 407.08445 200.2
[M+Na-2H]- 369.04527 187.0
[M]+ 348.07005 174.3
[M]- 348.07115 174.3
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.