CID 5271434

Chembl447228

Structural Information

Molecular Formula
C23H27N3O2S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C2)N(C(C=C3C)(C)C)C
InChI
InChI=1S/C23H27N3O2S/c1-6-28-21(27)16-7-9-17(10-8-16)24-22(29)25-18-11-12-20-19(13-18)15(2)14-23(3,4)26(20)5/h7-14H,6H2,1-5H3,(H2,24,25,29)
InChIKey
ZSEKXVQZKGHIJX-UHFFFAOYSA-N
Compound name
ethyl 4-[(1,2,2,4-tetramethylquinolin-6-yl)carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

409.1824 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18968 198.0
[M+Na]+ 432.17162 204.5
[M-H]- 408.17512 203.8
[M+NH4]+ 427.21622 210.6
[M+K]+ 448.14556 198.9
[M+H-H2O]+ 392.17966 189.3
[M+HCOO]- 454.18060 211.8
[M+CH3COO]- 468.19625 230.9
[M+Na-2H]- 430.15707 198.6
[M]+ 409.18185 201.3
[M]- 409.18295 201.3
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