CID 3001501

135813-01-3

Structural Information

Molecular Formula
C14H18ClNO3S2
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OCCSC)Cl
InChI
InChI=1S/C14H18ClNO3S2/c1-9(2)19-13(17)11-8-10(4-5-12(11)15)16-14(20)18-6-7-21-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)
InChIKey
NFPPKPLKKDRRLW-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(2-methylsulfanylethoxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.04166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04894 174.1
[M+Na]+ 370.03088 179.8
[M-H]- 346.03438 177.2
[M+NH4]+ 365.07548 188.6
[M+K]+ 386.00482 174.2
[M+H-H2O]+ 330.03892 168.4
[M+HCOO]- 392.03986 180.2
[M+CH3COO]- 406.05551 210.1
[M+Na-2H]- 368.01633 171.0
[M]+ 347.04111 181.2
[M]- 347.04221 181.2
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.