CID 6436020

2-butenoic acid, 2,4-dinitro-6-octylphenyl ester

Structural Information

Molecular Formula
C18H24N2O6
SMILES
CCCCCCCCC1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
InChI
InChI=1S/C18H24N2O6/c1-3-5-6-7-8-9-11-14-12-15(19(22)23)13-16(20(24)25)18(14)26-17(21)10-4-2/h4,10,12-13H,3,5-9,11H2,1-2H3/b10-4+
InChIKey
PMSYHBINVYHTNN-ONNFQVAWSA-N
Compound name
(2,4-dinitro-6-octylphenyl) (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

753
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

literature stripe

Patent stripe

patents stripe