CID 27471

2,4-dinitrophenyl octyl carbonate

Structural Information

Molecular Formula
C15H20N2O7
SMILES
CCCCCCCCOC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C15H20N2O7/c1-2-3-4-5-6-7-10-23-15(18)24-14-9-8-12(16(19)20)11-13(14)17(21)22/h8-9,11H,2-7,10H2,1H3
InChIKey
PTZVTZJWTIHIEE-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) octyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.12704 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13432 182.0
[M+Na]+ 363.11626 193.6
[M-H]- 339.11976 184.8
[M+NH4]+ 358.16086 191.9
[M+K]+ 379.09020 175.9
[M+H-H2O]+ 323.12430 183.0
[M+HCOO]- 385.12524 204.1
[M+CH3COO]- 399.14089 199.6
[M+Na-2H]- 361.10171 186.7
[M]+ 340.12649 179.6
[M]- 340.12759 179.6
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