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

2
Patents

377.16272 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17000 192.7
[M+Na]+ 400.15194 196.4
[M-H]- 376.15544 201.7
[M+NH4]+ 395.19654 202.7
[M+K]+ 416.12588 188.2
[M+H-H2O]+ 360.15998 186.9
[M+HCOO]- 422.16092 214.7
[M+CH3COO]- 436.17657 213.2
[M+Na-2H]- 398.13739 199.0
[M]+ 377.16217 193.7
[M]- 377.16327 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