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]+ 430.22243 205.4
[M+Na]+ 452.20437 208.9
[M-H]- 428.20787 211.6
[M+NH4]+ 447.24897 214.3
[M+K]+ 468.17831 203.1
[M+H-H2O]+ 412.21241 201.4
[M+HCOO]- 474.21335 224.1
[M+CH3COO]- 488.22900 224.0
[M+Na-2H]- 450.18982 209.6
[M]+ 429.21460 210.8
[M]- 429.21570 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.