CID 3746500

Schembl7255831

Structural Information

Molecular Formula
C20H31NO5
SMILES
CCCCCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C20H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19(20(22)23)26-18-15-13-17(14-16-18)21(24)25/h13-16,19H,2-12H2,1H3,(H,22,23)
InChIKey
KSRPGHOVQWPNOL-UHFFFAOYSA-N
Compound name
2-(4-nitrophenoxy)tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

365.2202 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.22748 193.9
[M+Na]+ 388.20942 195.2
[M-H]- 364.21292 194.3
[M+NH4]+ 383.25402 204.5
[M+K]+ 404.18336 188.1
[M+H-H2O]+ 348.21746 190.3
[M+HCOO]- 410.21840 213.2
[M+CH3COO]- 424.23405 210.7
[M+Na-2H]- 386.19487 193.7
[M]+ 365.21965 197.3
[M]- 365.22075 197.3
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.