CID 3005974

Schembl9201206

Structural Information

Molecular Formula
C17H20ClNO3S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC2CCCC=C2)Cl
InChI
InChI=1S/C17H20ClNO3S/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/h4,6,8-11,13H,3,5,7H2,1-2H3,(H,19,23)
InChIKey
XMWLOZTXSWGVJQ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(cyclohex-2-en-1-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

353.08524 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09252 179.8
[M+Na]+ 376.07446 184.4
[M-H]- 352.07796 185.8
[M+NH4]+ 371.11906 193.6
[M+K]+ 392.04840 179.7
[M+H-H2O]+ 336.08250 173.2
[M+HCOO]- 398.08344 189.7
[M+CH3COO]- 412.09909 211.3
[M+Na-2H]- 374.05991 177.4
[M]+ 353.08469 182.6
[M]- 353.08579 182.6
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

patents stripe