CID 2731658

1-(2,4-dinitrophenyl)azepane

Structural Information

Molecular Formula
C12H15N3O4
SMILES
C1CCCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H15N3O4/c16-14(17)10-5-6-11(12(9-10)15(18)19)13-7-3-1-2-4-8-13/h5-6,9H,1-4,7-8H2
InChIKey
INKRSLKJVZILKS-UHFFFAOYSA-N
Compound name
1-(2,4-dinitrophenyl)azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

265.10626 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.113536 162.7
[M+Na]+ 288.095478 164.3
[M-H]- 264.098984 168.2
[M+NH4]+ 283.140083 174.3
[M+K]+ 304.069418 159.7
[M+H-H2O]+ 248.103520 162.9
[M+HCOO]- 310.104461 182.6
[M+CH3COO]- 324.120111 187.6
[M+Na-2H]- 286.080926 168.7
[M]+ 265.10571142 152.9
[M]- 265.10680858 152.9
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.