CID 65293

Schembl906661

Structural Information

Molecular Formula
C18H24N2O6
SMILES
CCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])OC(=O)C=CC)[N+](=O)[O-]
InChI
InChI=1S/C18H24N2O6/c1-3-5-6-7-8-9-11-14-12-15(19(22)23)18(16(13-14)20(24)25)26-17(21)10-4-2/h4,10,12-13H,3,5-9,11H2,1-2H3
InChIKey
SPFTUJJHNQXNEY-UHFFFAOYSA-N
Compound name
(2,6-dinitro-4-octylphenyl) but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

364.16342 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.170696 193.5
[M+Na]+ 387.152638 202.4
[M-H]- 363.156144 192.7
[M+NH4]+ 382.197243 200.1
[M+K]+ 403.126578 197.1
[M+H-H2O]+ 347.160680 193.0
[M+HCOO]- 409.161621 212.4
[M+CH3COO]- 423.177271 206.4
[M+Na-2H]- 385.138086 194.3
[M]+ 364.16287142 187.5
[M]- 364.16396858 187.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe