CID 24718

Dtxsid501035350

Structural Information

Molecular Formula
C18H24N2O6
SMILES
CC=CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)CCC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C18H24N2O6/c1-6-7-16(21)26-17-14(19(22)23)10-13(11-15(17)20(24)25)18(4,5)9-8-12(2)3/h6-7,10-12H,8-9H2,1-5H3
InChIKey
WHZYVMOARRCVLT-UHFFFAOYSA-N
Compound name
[4-(2,5-dimethylhexan-2-yl)-2,6-dinitrophenyl] but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.16342 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.170696 188.5
[M+Na]+ 387.152638 197.7
[M-H]- 363.156144 191.6
[M+NH4]+ 382.197243 198.0
[M+K]+ 403.126578 194.4
[M+H-H2O]+ 347.160680 175.0
[M+HCOO]- 409.161621 205.9
[M+CH3COO]- 423.177271 206.9
[M+Na-2H]- 385.138086 183.5
[M]+ 364.16287142 184.1
[M]- 364.16396858 184.1
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

No patent data available for this compound.