CID 5271429

Chembl6609

Structural Information

Molecular Formula
C23H28N2O2S2
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C2)SC(CC3(C)C)(C)C
InChI
InChI=1S/C23H28N2O2S2/c1-6-27-20(26)15-7-9-16(10-8-15)24-21(28)25-17-11-12-19-18(13-17)22(2,3)14-23(4,5)29-19/h7-13H,6,14H2,1-5H3,(H2,24,25,28)
InChIKey
UWRJJFOQSSAVSQ-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

428.1592 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16648 194.9
[M+Na]+ 451.14842 199.9
[M-H]- 427.15192 200.0
[M+NH4]+ 446.19302 209.6
[M+K]+ 467.12236 193.8
[M+H-H2O]+ 411.15646 187.9
[M+HCOO]- 473.15740 202.7
[M+CH3COO]- 487.17305 230.6
[M+Na-2H]- 449.13387 197.0
[M]+ 428.15865 197.4
[M]- 428.15975 197.4
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

patents stripe