CID 84555

14617-85-7

Structural Information

Molecular Formula
C20H31NO4
SMILES
CCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(22)25-19-16-14-18(15-17-19)21(23)24/h14-17H,2-13H2,1H3
InChIKey
ZBBNFJIVAHGZKA-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

346
Patents

349.2253 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.23258 192.0
[M+Na]+ 372.21452 194.3
[M-H]- 348.21802 193.8
[M+NH4]+ 367.25912 204.2
[M+K]+ 388.18846 186.8
[M+H-H2O]+ 332.22256 188.3
[M+HCOO]- 394.22350 213.5
[M+CH3COO]- 408.23915 210.1
[M+Na-2H]- 370.19997 193.1
[M]+ 349.22475 196.4
[M]- 349.22585 196.4
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