CID 3023148

1-(1,1-dimethylpropyl)-4-(2-nitrophenoxy)benzene

Structural Information

Molecular Formula
C17H19NO3
SMILES
CCC(C)(C)C1=CC=C(C=C1)OC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C17H19NO3/c1-4-17(2,3)13-9-11-14(12-10-13)21-16-8-6-5-7-15(16)18(19)20/h5-12H,4H2,1-3H3
InChIKey
GEJOEGDFPKMVEQ-UHFFFAOYSA-N
Compound name
1-[4-(2-methylbutan-2-yl)phenoxy]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1365 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.143776 166.9
[M+Na]+ 308.125718 172.9
[M-H]- 284.129224 173.7
[M+NH4]+ 303.170323 181.8
[M+K]+ 324.099658 165.8
[M+H-H2O]+ 268.133760 163.9
[M+HCOO]- 330.134701 190.0
[M+CH3COO]- 344.150351 197.2
[M+Na-2H]- 306.111166 174.0
[M]+ 285.13595142 167.6
[M]- 285.13704858 167.6
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.