CID 3001514

135813-31-9

Structural Information

Molecular Formula
C17H24ClNO3S
SMILES
CCC(CC)COC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C17H24ClNO3S/c1-5-12(6-2)10-21-16(20)14-9-13(7-8-15(14)18)19-17(23)22-11(3)4/h7-9,11-12H,5-6,10H2,1-4H3,(H,19,23)
InChIKey
FAHCRRIWXZSQEG-UHFFFAOYSA-N
Compound name
2-ethylbutyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.11655 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.12383 182.9
[M+Na]+ 380.10577 187.8
[M-H]- 356.10927 186.1
[M+NH4]+ 375.15037 197.1
[M+K]+ 396.07971 183.5
[M+H-H2O]+ 340.11381 176.9
[M+HCOO]- 402.11475 193.0
[M+CH3COO]- 416.13040 215.6
[M+Na-2H]- 378.09122 178.5
[M]+ 357.11600 190.2
[M]- 357.11710 190.2
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.