CID 3003552

Chembl434707

Structural Information

Molecular Formula
C20H21N3O2S2
SMILES
CCOC(=O)CC1=CSC(=N1)NC(=S)N[C@@H](C)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C20H21N3O2S2/c1-3-25-18(24)11-15-12-27-20(22-15)23-19(26)21-13(2)16-10-6-8-14-7-4-5-9-17(14)16/h4-10,12-13H,3,11H2,1-2H3,(H2,21,22,23,26)/t13-/m0/s1
InChIKey
SIBLSUOUYKIONH-ZDUSSCGKSA-N
Compound name
ethyl 2-[2-[[(1S)-1-naphthalen-1-ylethyl]carbamothioylamino]-1,3-thiazol-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

399.1075 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.11478 191.8
[M+Na]+ 422.09672 198.2
[M-H]- 398.10022 197.7
[M+NH4]+ 417.14132 204.5
[M+K]+ 438.07066 191.8
[M+H-H2O]+ 382.10476 184.2
[M+HCOO]- 444.10570 204.0
[M+CH3COO]- 458.12135 222.6
[M+Na-2H]- 420.08217 192.0
[M]+ 399.10695 196.8
[M]- 399.10805 196.8
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.