CID 5271428

Chembl266659

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=CC3=C(C=C2)SC(CC3(C)C)(C)C
InChI
InChI=1S/C23H28N2O3S/c1-6-28-20(26)15-7-9-16(10-8-15)24-21(27)25-17-11-12-19-18(13-17)22(2,3)14-23(4,5)29-19/h7-13H,6,14H2,1-5H3,(H2,24,25,27)
InChIKey
JDLHMPAKFYRMTR-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)carbamoylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

412.18207 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18935 196.1
[M+Na]+ 435.17129 201.5
[M-H]- 411.17479 202.6
[M+NH4]+ 430.21589 211.5
[M+K]+ 451.14523 197.4
[M+H-H2O]+ 395.17933 188.6
[M+HCOO]- 457.18027 209.9
[M+CH3COO]- 471.19592 229.1
[M+Na-2H]- 433.15674 198.3
[M]+ 412.18152 199.1
[M]- 412.18262 199.1
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