CID 3001530

135813-20-6

Structural Information

Molecular Formula
C19H28ClNO3S
SMILES
CCCCC(CC)COC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C19H28ClNO3S/c1-5-7-8-14(6-2)12-23-18(22)16-11-15(9-10-17(16)20)21-19(25)24-13(3)4/h9-11,13-14H,5-8,12H2,1-4H3,(H,21,25)
InChIKey
JCLGQZSADYARQH-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.14786 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.15514 191.9
[M+Na]+ 408.13708 195.8
[M-H]- 384.14058 194.6
[M+NH4]+ 403.18168 204.9
[M+K]+ 424.11102 191.2
[M+H-H2O]+ 368.14512 185.5
[M+HCOO]- 430.14606 201.3
[M+CH3COO]- 444.16171 221.5
[M+Na-2H]- 406.12253 186.5
[M]+ 385.14731 199.9
[M]- 385.14841 199.9
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.