CID 4386004

4-nitrophenyl stearate

Structural Information

Molecular Formula
C24H39NO4
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-20-18-22(19-21-23)25(27)28/h18-21H,2-17H2,1H3
InChIKey
HAIZAZONHOVLEK-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

762
Patents

405.2879 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.29518 210.8
[M+Na]+ 428.27712 211.3
[M-H]- 404.28062 211.7
[M+NH4]+ 423.32172 220.6
[M+K]+ 444.25106 202.9
[M+H-H2O]+ 388.28516 206.2
[M+HCOO]- 450.28610 230.9
[M+CH3COO]- 464.30175 222.0
[M+Na-2H]- 426.26257 209.7
[M]+ 405.28735 216.5
[M]- 405.28845 216.5
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