CID 3023288

Dodecyl 4-chloro-3,5-dinitrobenzoate

Structural Information

Molecular Formula
C19H27ClN2O6
SMILES
CCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H27ClN2O6/c1-2-3-4-5-6-7-8-9-10-11-12-28-19(23)15-13-16(21(24)25)18(20)17(14-15)22(26)27/h13-14H,2-12H2,1H3
InChIKey
NKXANKOKHSNAJJ-UHFFFAOYSA-N
Compound name
dodecyl 4-chloro-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

414.15576 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.163036 203.9
[M+Na]+ 437.144978 212.3
[M-H]- 413.148484 202.7
[M+NH4]+ 432.189583 210.7
[M+K]+ 453.118918 208.4
[M+H-H2O]+ 397.153020 207.4
[M+HCOO]- 459.153961 221.7
[M+CH3COO]- 473.169611 214.5
[M+Na-2H]- 435.130426 206.6
[M]+ 414.15521142 199.9
[M]- 414.15630858 199.9
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