CID 3001505

135812-38-3

Structural Information

Molecular Formula
C15H20ClNO3S
SMILES
CCCCOC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OC(C)C
InChI
InChI=1S/C15H20ClNO3S/c1-4-5-8-19-15(21)17-11-6-7-13(16)12(9-11)14(18)20-10(2)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,17,21)
InChIKey
UJSWOJPSCGHQNB-UHFFFAOYSA-N
Compound name
propan-2-yl 5-(butoxycarbothioylamino)-2-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe