CID 461739

135813-09-1

Structural Information

Molecular Formula
C19H20ClNO3S
SMILES
CC1=C(SC=C1)C(=O)NC2=CC(=C(C=C2)Cl)C(=O)OC3CCCCC3
InChI
InChI=1S/C19H20ClNO3S/c1-12-9-10-25-17(12)18(22)21-13-7-8-16(20)15(11-13)19(23)24-14-5-3-2-4-6-14/h7-11,14H,2-6H2,1H3,(H,21,22)
InChIKey
ZMHRLZHGJBUCKS-UHFFFAOYSA-N
Compound name
cyclohexyl 2-chloro-5-[(3-methylthiophene-2-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

377.08524 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09252 188.6
[M+Na]+ 400.07446 193.9
[M-H]- 376.07796 198.0
[M+NH4]+ 395.11906 203.2
[M+K]+ 416.04840 188.4
[M+H-H2O]+ 360.08250 181.8
[M+HCOO]- 422.08344 199.7
[M+CH3COO]- 436.09909 214.3
[M+Na-2H]- 398.05991 184.6
[M]+ 377.08469 190.3
[M]- 377.08579 190.3
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