CID 3000949

Uc-16

Structural Information

Molecular Formula
C18H18ClNO2S2
SMILES
C1CCC(CC1)OC(=O)C2=C(C=CC(=C2)NC(=S)C3=CSC=C3)Cl
InChI
InChI=1S/C18H18ClNO2S2/c19-16-7-6-13(20-17(23)12-8-9-24-11-12)10-15(16)18(21)22-14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,20,23)
InChIKey
YBRIBQYSMXAYEM-UHFFFAOYSA-N
Compound name
cyclohexyl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

61
Patents

379.04675 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.05403 186.4
[M+Na]+ 402.03597 191.8
[M-H]- 378.03947 195.2
[M+NH4]+ 397.08057 201.1
[M+K]+ 418.00991 184.8
[M+H-H2O]+ 362.04401 180.4
[M+HCOO]- 424.04495 192.4
[M+CH3COO]- 438.06060 195.5
[M+Na-2H]- 400.02142 182.5
[M]+ 379.04620 187.1
[M]- 379.04730 187.1
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