CID 3067149

Benzene, 1-((2-(4-nitrophenyl)-2-methylpropoxy)methyl)-3-phenoxy-

Structural Information

Molecular Formula
C23H23NO4
SMILES
CC(C)(COCC1=CC(=CC=C1)OC2=CC=CC=C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H23NO4/c1-23(2,19-11-13-20(14-12-19)24(25)26)17-27-16-18-7-6-10-22(15-18)28-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3
InChIKey
CCHSHIJIBWVNFN-UHFFFAOYSA-N
Compound name
1-[[2-methyl-2-(4-nitrophenyl)propoxy]methyl]-3-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

377.16272 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.169996 192.7
[M+Na]+ 400.151938 196.4
[M-H]- 376.155444 201.7
[M+NH4]+ 395.196543 202.7
[M+K]+ 416.125878 188.2
[M+H-H2O]+ 360.159980 186.9
[M+HCOO]- 422.160921 214.7
[M+CH3COO]- 436.176571 213.2
[M+Na-2H]- 398.137386 199.0
[M]+ 377.16217142 193.7
[M]- 377.16326858 193.7
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