CID 16727932

Chembl219832

Structural Information

Molecular Formula
C21H19NO4S
SMILES
CCOC(=O)CSC1=C(C(=O)C2=CC=CC=C2C1=O)NCC3=CC=CC=C3
InChI
InChI=1S/C21H19NO4S/c1-2-26-17(23)13-27-21-18(22-12-14-8-4-3-5-9-14)19(24)15-10-6-7-11-16(15)20(21)25/h3-11,22H,2,12-13H2,1H3
InChIKey
DDRNFINVVWFOOB-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.1035 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.11078 188.0
[M+Na]+ 404.09272 194.5
[M-H]- 380.09622 195.0
[M+NH4]+ 399.13732 200.7
[M+K]+ 420.06666 189.1
[M+H-H2O]+ 364.10076 179.3
[M+HCOO]- 426.10170 204.4
[M+CH3COO]- 440.11735 220.4
[M+Na-2H]- 402.07817 189.3
[M]+ 381.10295 192.8
[M]- 381.10405 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.