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]+ 288.09788 163.1
[M+Na]+ 310.07982 166.6
[M-H]- 286.08332 169.3
[M+NH4]+ 305.12442 175.5
[M+K]+ 326.05376 155.9
[M+H-H2O]+ 270.08786 163.6
[M+HCOO]- 332.08880 188.4
[M+CH3COO]- 346.10445 193.5
[M+Na-2H]- 308.06527 170.7
[M]+ 287.09005 158.9
[M]- 287.09115 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.