CID 116370

4,6-dinitro-o-tolyl palmitate

Structural Information

Molecular Formula
C23H36N2O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=C(C=C(C=C1C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C23H36N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-23-19(2)17-20(24(27)28)18-21(23)25(29)30/h17-18H,3-16H2,1-2H3
InChIKey
YHMHDXYEQCWMCT-UHFFFAOYSA-N
Compound name
(2-methyl-4,6-dinitrophenyl) hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.25732 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.26460 215.1
[M+Na]+ 459.24654 222.3
[M-H]- 435.25004 211.9
[M+NH4]+ 454.29114 221.1
[M+K]+ 475.22048 219.5
[M+H-H2O]+ 419.25458 201.8
[M+HCOO]- 481.25552 231.2
[M+CH3COO]- 495.27117 222.6
[M+Na-2H]- 457.23199 205.8
[M]+ 436.25677 208.2
[M]- 436.25787 208.2
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.