CID 5271430

Chembl7543

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC=CC3=C2OC(CC3(C)C)(C)C
InChI
InChI=1S/C23H28N2O3S/c1-6-27-20(26)15-10-12-16(13-11-15)24-21(29)25-18-9-7-8-17-19(18)28-23(4,5)14-22(17,2)3/h7-13H,6,14H2,1-5H3,(H2,24,25,29)
InChIKey
SNPGKHSXKQDIKN-UHFFFAOYSA-N
Compound name
ethyl 4-[(2,2,4,4-tetramethyl-3H-chromen-8-yl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

412.18207 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18935 197.3
[M+Na]+ 435.17129 202.9
[M-H]- 411.17479 204.5
[M+NH4]+ 430.21589 211.4
[M+K]+ 451.14523 199.8
[M+H-H2O]+ 395.17933 189.6
[M+HCOO]- 457.18027 210.3
[M+CH3COO]- 471.19592 229.4
[M+Na-2H]- 433.15674 199.9
[M]+ 412.18152 200.8
[M]- 412.18262 200.8
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

patents stripe