CID 503661

Chembl166810

Structural Information

Molecular Formula
C21H18ClNO3S2
SMILES
CC(COC1=CC=CC=C1)OC(=S)N(C2=CC(=CC=C2)Cl)C(=O)C3=CC=CS3
InChI
InChI=1S/C21H18ClNO3S2/c1-15(14-25-18-9-3-2-4-10-18)26-21(27)23(17-8-5-7-16(22)13-17)20(24)19-11-6-12-28-19/h2-13,15H,14H2,1H3
InChIKey
XZBNTBVEOKRIGA-UHFFFAOYSA-N
Compound name
O-(1-phenoxypropan-2-yl) N-(3-chlorophenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

431.04166 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.04894 200.9
[M+Na]+ 454.03088 206.6
[M-H]- 430.03438 211.6
[M+NH4]+ 449.07548 213.9
[M+K]+ 470.00482 201.1
[M+H-H2O]+ 414.03892 193.8
[M+HCOO]- 476.03986 209.7
[M+CH3COO]- 490.05551 223.9
[M+Na-2H]- 452.01633 197.6
[M]+ 431.04111 208.2
[M]- 431.04221 208.2
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.