CID 74778

4-nitrophenyl laurate

Structural Information

Molecular Formula
C18H27NO4
SMILES
CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-18(20)23-17-14-12-16(13-15-17)19(21)22/h12-15H,2-11H2,1H3
InChIKey
YNGNVZFHHJEZKD-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

888
Patents

321.194 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 182.5
[M+Na]+ 344.18322 185.6
[M-H]- 320.18672 184.7
[M+NH4]+ 339.22782 195.8
[M+K]+ 360.15716 178.7
[M+H-H2O]+ 304.19126 179.2
[M+HCOO]- 366.19220 204.7
[M+CH3COO]- 380.20785 204.2
[M+Na-2H]- 342.16867 184.7
[M]+ 321.19345 186.2
[M]- 321.19455 186.2
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.