CID 110186

Einecs 270-037-7

Structural Information

Molecular Formula
C17H21NO2S
SMILES
CCOC1=CC(=C(C=C1N)OCC)SC2=CC=C(C=C2)C
InChI
InChI=1S/C17H21NO2S/c1-4-19-15-11-17(16(20-5-2)10-14(15)18)21-13-8-6-12(3)7-9-13/h6-11H,4-5,18H2,1-3H3
InChIKey
ONYJVUIBPVYRDL-UHFFFAOYSA-N
Compound name
2,5-diethoxy-4-(4-methylphenyl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

303.1293 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.136576 170.2
[M+Na]+ 326.118518 178.3
[M-H]- 302.122024 176.9
[M+NH4]+ 321.163123 185.9
[M+K]+ 342.092458 173.4
[M+H-H2O]+ 286.126560 162.4
[M+HCOO]- 348.127501 189.2
[M+CH3COO]- 362.143151 207.6
[M+Na-2H]- 324.103966 170.5
[M]+ 303.12875142 175.2
[M]- 303.12984858 175.2
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