CID 262998

2,4-dinitro-n-(1-phenylethyl)aniline

Structural Information

Molecular Formula
C14H13N3O4
SMILES
CC(C1=CC=CC=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H13N3O4/c1-10(11-5-3-2-4-6-11)15-13-8-7-12(16(18)19)9-14(13)17(20)21/h2-10,15H,1H3
InChIKey
WDPJOUSERAPPNV-UHFFFAOYSA-N
Compound name
2,4-dinitro-N-(1-phenylethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

287.0906 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.097876 163.1
[M+Na]+ 310.079818 166.6
[M-H]- 286.083324 169.3
[M+NH4]+ 305.124423 175.5
[M+K]+ 326.053758 155.9
[M+H-H2O]+ 270.087860 163.6
[M+HCOO]- 332.088801 188.4
[M+CH3COO]- 346.104451 193.5
[M+Na-2H]- 308.065266 170.7
[M]+ 287.09005142 158.9
[M]- 287.09114858 158.9
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.