CID 53249535

Dsstox_cid_20352

Structural Information

Molecular Formula
C18H24N2O6
SMILES
C/C=C/C(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C
InChI
InChI=1S/C18H24N2O6/c1-4-8-17(21)26-18-14(10-7-5-6-9-13(2)3)11-15(19(22)23)12-16(18)20(24)25/h4,8,11-13H,5-7,9-10H2,1-3H3/b8-4+
InChIKey
CJODAJKFLVIKHL-XBXARRHUSA-N
Compound name
[2-(6-methylheptyl)-4,6-dinitrophenyl] (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

364.16342 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.170696 191.4
[M+Na]+ 387.152638 200.7
[M-H]- 363.156144 192.0
[M+NH4]+ 382.197243 199.5
[M+K]+ 403.126578 196.0
[M+H-H2O]+ 347.160680 192.2
[M+HCOO]- 409.161621 208.0
[M+CH3COO]- 423.177271 206.9
[M+Na-2H]- 385.138086 192.2
[M]+ 364.16287142 185.6
[M]- 364.16396858 185.6
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