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 182.4
[M+Na]+ 368.12908 186.1
[M-H]- 344.13258 188.3
[M+NH4]+ 363.17368 194.9
[M+K]+ 384.10302 177.9
[M+H-H2O]+ 328.13712 178.3
[M+HCOO]- 390.13806 198.9
[M+CH3COO]- 404.15371 207.9
[M+Na-2H]- 366.11453 182.5
[M]+ 345.13931 184.5
[M]- 345.14041 184.5
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