CID 3047069

Brn 2300919

Structural Information

Molecular Formula
C20H25NO4
SMILES
CCCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)[N+](=O)[O-]
InChI
InChI=1S/C20H25NO4/c1-4-14-25-19-12-8-17(9-13-19)20(15(3)21(22)23)16-6-10-18(11-7-16)24-5-2/h6-13,15,20H,4-5,14H2,1-3H3
InChIKey
QFHDLFLKTJVPCL-UHFFFAOYSA-N
Compound name
1-ethoxy-4-[2-nitro-1-(4-propoxyphenyl)propyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

343.17834 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.18562 185.0
[M+Na]+ 366.16756 188.3
[M-H]- 342.17106 190.8
[M+NH4]+ 361.21216 196.9
[M+K]+ 382.14150 181.6
[M+H-H2O]+ 326.17560 180.6
[M+HCOO]- 388.17654 206.6
[M+CH3COO]- 402.19219 209.3
[M+Na-2H]- 364.15301 186.8
[M]+ 343.17779 187.1
[M]- 343.17889 187.1
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