CID 3005976

Schembl9197282

Structural Information

Molecular Formula
C17H22ClNO3S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC2CCCCC2)Cl
InChI
InChI=1S/C17H22ClNO3S/c1-11(2)21-16(20)14-10-12(8-9-15(14)18)19-17(23)22-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,19,23)
InChIKey
JYBDZPDOJIUOPT-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(cyclohexyloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

355.1009 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10818 180.9
[M+Na]+ 378.09012 184.4
[M-H]- 354.09362 186.5
[M+NH4]+ 373.13472 194.6
[M+K]+ 394.06406 180.0
[M+H-H2O]+ 338.09816 174.4
[M+HCOO]- 400.09910 189.4
[M+CH3COO]- 414.11475 211.7
[M+Na-2H]- 376.07557 177.6
[M]+ 355.10035 182.3
[M]- 355.10145 182.3
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

patents stripe