CID 464188

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

Structural Information

Molecular Formula
C20H23N3O6
SMILES
CCCCCCCC(=O)OC1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H23N3O6/c1-2-3-4-5-6-7-20(24)29-17-11-8-15(9-12-17)21-18-13-10-16(22(25)26)14-19(18)23(27)28/h8-14,21H,2-7H2,1H3
InChIKey
VDRCJRSIRNVRLY-UHFFFAOYSA-N
Compound name
[4-(2,4-dinitroanilino)phenyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.1587 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.16598 197.1
[M+Na]+ 424.14792 198.5
[M-H]- 400.15142 202.5
[M+NH4]+ 419.19252 204.8
[M+K]+ 440.12186 187.2
[M+H-H2O]+ 384.15596 195.9
[M+HCOO]- 446.15690 220.6
[M+CH3COO]- 460.17255 214.5
[M+Na-2H]- 422.13337 201.5
[M]+ 401.15815 196.6
[M]- 401.15925 196.6
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.