CID 73891

4-nitrophenyl palmitate

Structural Information

Molecular Formula
C22H35NO4
SMILES
CCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3
InChIKey
LVZSQWIWCANHPF-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

96
References

2325
Patents

377.25662 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.26390 201.4
[M+Na]+ 400.24584 202.8
[M-H]- 376.24934 202.8
[M+NH4]+ 395.29044 212.4
[M+K]+ 416.21978 194.9
[M+H-H2O]+ 360.25388 197.3
[M+HCOO]- 422.25482 222.2
[M+CH3COO]- 436.27047 216.1
[M+Na-2H]- 398.23129 201.4
[M]+ 377.25607 206.5
[M]- 377.25717 206.5
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