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]+ 365.17070 188.5
[M+Na]+ 387.15264 197.7
[M-H]- 363.15614 191.6
[M+NH4]+ 382.19724 198.0
[M+K]+ 403.12658 194.4
[M+H-H2O]+ 347.16068 175.0
[M+HCOO]- 409.16162 205.9
[M+CH3COO]- 423.17727 206.9
[M+Na-2H]- 385.13809 183.5
[M]+ 364.16287 184.1
[M]- 364.16397 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.