CID 3000933

Tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate

Structural Information

Molecular Formula
C18H20ClNO2S3
SMILES
CC1=C(C=CS1)C(=S)NC2=CC(=C(C=C2)Cl)SCC(=O)OC(C)(C)C
InChI
InChI=1S/C18H20ClNO2S3/c1-11-13(7-8-24-11)17(23)20-12-5-6-14(19)15(9-12)25-10-16(21)22-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,23)
InChIKey
IAOZRZGJROUMBU-UHFFFAOYSA-N
Compound name
tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.0345 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04178 194.6
[M+Na]+ 436.02372 201.7
[M-H]- 412.02722 200.4
[M+NH4]+ 431.06832 208.4
[M+K]+ 451.99766 193.2
[M+H-H2O]+ 396.03176 189.3
[M+HCOO]- 458.03270 195.5
[M+CH3COO]- 472.04835 220.4
[M+Na-2H]- 434.00917 190.9
[M]+ 413.03395 200.2
[M]- 413.03505 200.2
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.