CID 464187

[4-(2,4-dinitroanilino)phenyl] propanoate

Structural Information

Molecular Formula
C15H13N3O6
SMILES
CCC(=O)OC1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O6/c1-2-15(19)24-12-6-3-10(4-7-12)16-13-8-5-11(17(20)21)9-14(13)18(22)23/h3-9,16H,2H2,1H3
InChIKey
LTNCGTADAPXSEX-UHFFFAOYSA-N
Compound name
[4-(2,4-dinitroanilino)phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.08044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08772 173.2
[M+Na]+ 354.06966 176.9
[M-H]- 330.07316 179.6
[M+NH4]+ 349.11426 183.8
[M+K]+ 370.04360 166.6
[M+H-H2O]+ 314.07770 173.1
[M+HCOO]- 376.07864 198.5
[M+CH3COO]- 390.09429 200.0
[M+Na-2H]- 352.05511 180.3
[M]+ 331.07989 171.3
[M]- 331.08099 171.3
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.