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 176.8
[M+Na]+ 356.09272 183.4
[M-H]- 332.09622 183.8
[M+NH4]+ 351.13732 190.4
[M+K]+ 372.06666 175.3
[M+H-H2O]+ 316.10076 173.0
[M+HCOO]- 378.10170 196.2
[M+CH3COO]- 392.11735 204.9
[M+Na-2H]- 354.07817 179.0
[M]+ 333.10295 181.6
[M]- 333.10405 181.6
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.