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

898
Patents

321.194 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.201276 182.5
[M+Na]+ 344.183218 185.6
[M-H]- 320.186724 184.7
[M+NH4]+ 339.227823 195.8
[M+K]+ 360.157158 178.7
[M+H-H2O]+ 304.191260 179.2
[M+HCOO]- 366.192201 204.7
[M+CH3COO]- 380.207851 204.2
[M+Na-2H]- 342.168666 184.7
[M]+ 321.19345142 186.2
[M]- 321.19454858 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

literature stripe

Patent stripe

patents stripe