CID 110185

68400-47-5

Structural Information

Molecular Formula
C17H19NO4S
SMILES
CCOC1=CC(=C(C=C1[N+](=O)[O-])OCC)SC2=CC=C(C=C2)C
InChI
InChI=1S/C17H19NO4S/c1-4-21-15-11-17(23-13-8-6-12(3)7-9-13)16(22-5-2)10-14(15)18(19)20/h6-11H,4-5H2,1-3H3
InChIKey
JRKVBFFPQZNRRC-UHFFFAOYSA-N
Compound name
1,4-diethoxy-2-(4-methylphenyl)sulfanyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1035 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11078 174.5
[M+Na]+ 356.09272 189.0
[M+NH4]+ 351.13732 182.5
[M+K]+ 372.06666 182.0
[M-H]- 332.09622 180.2
[M+Na-2H]- 354.07817 181.8
[M]+ 333.10295 178.7
[M]- 333.10405 178.7
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.