CID 3000901

Uc538

Structural Information

Molecular Formula
C20H24ClNO3S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C(C)C)C(C)C
InChI
InChI=1S/C20H24ClNO3S/c1-11(2)18(12(3)4)25-20(23)16-10-14(6-7-17(16)21)22-19(26)15-8-9-24-13(15)5/h6-12,18H,1-5H3,(H,22,26)
InChIKey
WAKNHAAZJSALOV-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

393.11655 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12383 195.8
[M+Na]+ 416.10577 201.5
[M-H]- 392.10927 203.5
[M+NH4]+ 411.15037 209.0
[M+K]+ 432.07971 198.0
[M+H-H2O]+ 376.11381 189.9
[M+HCOO]- 438.11475 205.5
[M+CH3COO]- 452.13040 223.1
[M+Na-2H]- 414.09122 189.2
[M]+ 393.11600 203.2
[M]- 393.11710 203.2
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.