CID 3000906

Tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenoxy]acetate

Structural Information

Molecular Formula
C18H20ClNO3S2
SMILES
CC1=C(C=CS1)C(=S)NC2=CC(=C(C=C2)Cl)OCC(=O)OC(C)(C)C
InChI
InChI=1S/C18H20ClNO3S2/c1-11-13(7-8-25-11)17(24)20-12-5-6-14(19)15(9-12)22-10-16(21)23-18(2,3)4/h5-9H,10H2,1-4H3,(H,20,24)
InChIKey
MHEDUPBXNLIPEO-UHFFFAOYSA-N
Compound name
tert-butyl 2-[2-chloro-5-[(2-methylthiophene-3-carbothioyl)amino]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 192.7
[M+Na]+ 420.04652 200.0
[M-H]- 396.05002 199.6
[M+NH4]+ 415.09112 207.4
[M+K]+ 436.02046 193.8
[M+H-H2O]+ 380.05456 187.2
[M+HCOO]- 442.05550 199.7
[M+CH3COO]- 456.07115 218.0
[M+Na-2H]- 418.03197 189.5
[M]+ 397.05675 200.6
[M]- 397.05785 200.6
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.