CID 3000972

178870-53-6

Structural Information

Molecular Formula
C18H20ClNO3S2
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)SCC(=O)OC(C)(C)C
InChI
InChI=1S/C18H20ClNO3S2/c1-11-13(7-8-22-11)17(24)20-12-5-6-14(19)15(9-12)25-10-16(21)23-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,24)
InChIKey
VYWKRTONDZORBA-UHFFFAOYSA-N
Compound name
tert-butyl 2-[2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]phenyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

397.0573 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06458 193.4
[M+Na]+ 420.04652 201.0
[M-H]- 396.05002 201.1
[M+NH4]+ 415.09112 207.0
[M+K]+ 436.02046 195.7
[M+H-H2O]+ 380.05456 188.1
[M+HCOO]- 442.05550 199.9
[M+CH3COO]- 456.07115 218.2
[M+Na-2H]- 418.03197 190.8
[M]+ 397.05675 201.7
[M]- 397.05785 201.7
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.