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]+ 346.147136 182.4
[M+Na]+ 368.129078 186.1
[M-H]- 344.132584 188.3
[M+NH4]+ 363.173683 194.9
[M+K]+ 384.103018 177.9
[M+H-H2O]+ 328.137120 178.3
[M+HCOO]- 390.138061 198.9
[M+CH3COO]- 404.153711 207.9
[M+Na-2H]- 366.114526 182.5
[M]+ 345.13931142 184.5
[M]- 345.14040858 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