CID 3001011

Nsc639472

Structural Information

Molecular Formula
C16H16ClNO3S2
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OCCSC
InChI
InChI=1S/C16H16ClNO3S2/c1-10-12(5-6-20-10)15(22)18-11-3-4-14(17)13(9-11)16(19)21-7-8-23-2/h3-6,9H,7-8H2,1-2H3,(H,18,22)
InChIKey
HMDWOBWBTGNJHY-UHFFFAOYSA-N
Compound name
2-methylsulfanylethyl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.026 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.03328 184.1
[M+Na]+ 392.01522 192.3
[M-H]- 368.01872 191.9
[M+NH4]+ 387.05982 198.7
[M+K]+ 407.98916 186.8
[M+H-H2O]+ 352.02326 178.6
[M+HCOO]- 414.02420 192.6
[M+CH3COO]- 428.03985 212.7
[M+Na-2H]- 390.00067 181.1
[M]+ 369.02545 192.2
[M]- 369.02655 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.