CID 97416

4-nitrophenyl caprylate

Structural Information

Molecular Formula
C14H19NO4
SMILES
CCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H19NO4/c1-2-3-4-5-6-7-14(16)19-13-10-8-12(9-11-13)15(17)18/h8-11H,2-7H2,1H3
InChIKey
GGIDEJQGAZSTES-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

772
Patents

265.1314 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13868 163.2
[M+Na]+ 288.12062 168.2
[M-H]- 264.12412 166.2
[M+NH4]+ 283.16522 178.9
[M+K]+ 304.09456 162.2
[M+H-H2O]+ 248.12866 160.8
[M+HCOO]- 310.12960 186.9
[M+CH3COO]- 324.14525 192.1
[M+Na-2H]- 286.10607 167.6
[M]+ 265.13085 165.5
[M]- 265.13195 165.5
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