CID 208667

Brn 2667068

Structural Information

Molecular Formula
C19H23NO3S
SMILES
CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)SCC)C(C)[N+](=O)[O-]
InChI
InChI=1S/C19H23NO3S/c1-4-23-17-10-6-15(7-11-17)19(14(3)20(21)22)16-8-12-18(13-9-16)24-5-2/h6-14,19H,4-5H2,1-3H3
InChIKey
FJAIUMJCZSTDRG-UHFFFAOYSA-N
Compound name
1-ethoxy-4-[1-(4-ethylsulfanylphenyl)-2-nitropropyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

345.13986 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.14714 178.3
[M+Na]+ 368.12908 191.5
[M+NH4]+ 363.17368 186.3
[M+K]+ 384.10302 184.9
[M-H]- 344.13258 183.9
[M+Na-2H]- 366.11453 185.5
[M]+ 345.13931 182.2
[M]- 345.14041 182.2
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