CID 116745

Methyl 2-(4-nitrophenoxy)tetradecanoate

Structural Information

Molecular Formula
C21H33NO5
SMILES
CCCCCCCCCCCCC(C(=O)OC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C21H33NO5/c1-3-4-5-6-7-8-9-10-11-12-13-20(21(23)26-2)27-19-16-14-18(15-17-19)22(24)25/h14-17,20H,3-13H2,1-2H3
InChIKey
VLJMGYSIDPDNLB-UHFFFAOYSA-N
Compound name
methyl 2-(4-nitrophenoxy)tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.23587 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.24315 199.4
[M+Na]+ 402.22509 200.9
[M-H]- 378.22859 201.0
[M+NH4]+ 397.26969 210.2
[M+K]+ 418.19903 194.3
[M+H-H2O]+ 362.23313 195.4
[M+HCOO]- 424.23407 219.8
[M+CH3COO]- 438.24972 215.7
[M+Na-2H]- 400.21054 199.0
[M]+ 379.23532 204.9
[M]- 379.23642 204.9
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