CID 5284389

Meptyldinocap

Structural Information

Molecular Formula
C18H24N2O6
SMILES
CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
InChI
InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
InChIKey
NIOPZPCMRQGZCE-WEVVVXLNSA-N
Compound name
(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

18845
Patents

364.16342 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.17070 191.4
[M+Na]+ 387.15264 200.7
[M-H]- 363.15614 192.0
[M+NH4]+ 382.19724 199.5
[M+K]+ 403.12658 196.0
[M+H-H2O]+ 347.16068 192.2
[M+HCOO]- 409.16162 208.0
[M+CH3COO]- 423.17727 206.9
[M+Na-2H]- 385.13809 192.2
[M]+ 364.16287 185.6
[M]- 364.16397 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

No patent data available for this compound.