CID 4427708

4-nitrophenyl caprate

Structural Information

Molecular Formula
C16H23NO4
SMILES
CCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H23NO4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3
InChIKey
RRNKCSIEGPOIKI-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

598
Patents

293.16272 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.17000 172.9
[M+Na]+ 316.15194 176.9
[M-H]- 292.15544 175.5
[M+NH4]+ 311.19654 187.4
[M+K]+ 332.12588 170.5
[M+H-H2O]+ 276.15998 170.0
[M+HCOO]- 338.16092 195.8
[M+CH3COO]- 352.17657 198.1
[M+Na-2H]- 314.13739 176.2
[M]+ 293.16217 175.9
[M]- 293.16327 175.9
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