CID 3001516

135813-29-5

Structural Information

Molecular Formula
C15H20ClNO3S
SMILES
CCCCOC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C15H20ClNO3S/c1-4-5-8-19-14(18)12-9-11(6-7-13(12)16)17-15(21)20-10(2)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,21)
InChIKey
HXSNGWFHHFWXLH-UHFFFAOYSA-N
Compound name
butyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.08524 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09252 174.5
[M+Na]+ 352.07446 180.5
[M-H]- 328.07796 177.9
[M+NH4]+ 347.11906 189.8
[M+K]+ 368.04840 176.1
[M+H-H2O]+ 312.08250 168.7
[M+HCOO]- 374.08344 186.2
[M+CH3COO]- 388.09909 208.8
[M+Na-2H]- 350.05991 172.0
[M]+ 329.08469 181.6
[M]- 329.08579 181.6
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.