CID 289844

Methyl 3-nitro-4-(2-(4-tert-octylphenoxy)ethoxy)benzoate

Structural Information

Molecular Formula
C24H31NO6
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOC2=C(C=C(C=C2)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C24H31NO6/c1-23(2,3)16-24(4,5)18-8-10-19(11-9-18)30-13-14-31-21-12-7-17(22(26)29-6)15-20(21)25(27)28/h7-12,15H,13-14,16H2,1-6H3
InChIKey
PHBWLHBMEYHJOF-UHFFFAOYSA-N
Compound name
methyl 3-nitro-4-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.21515 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.222426 205.4
[M+Na]+ 452.204368 208.9
[M-H]- 428.207874 211.6
[M+NH4]+ 447.248973 214.3
[M+K]+ 468.178308 203.1
[M+H-H2O]+ 412.212410 201.4
[M+HCOO]- 474.213351 224.1
[M+CH3COO]- 488.229001 224.0
[M+Na-2H]- 450.189816 209.6
[M]+ 429.21460142 210.8
[M]- 429.21569858 210.8
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.