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]+ 366.227476 193.9
[M+Na]+ 388.209418 195.2
[M-H]- 364.212924 194.3
[M+NH4]+ 383.254023 204.5
[M+K]+ 404.183358 188.1
[M+H-H2O]+ 348.217460 190.3
[M+HCOO]- 410.218401 213.2
[M+CH3COO]- 424.234051 210.7
[M+Na-2H]- 386.194866 193.7
[M]+ 365.21965142 197.3
[M]- 365.22074858 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

patents stripe