CID 4236938

2-(2-chloro-phenyl)-2-methylamino-6-thiophen-2-ylmethylene-cyclohexanone

Structural Information

Molecular Formula
C18H18ClNOS
SMILES
CNC1(CCCC(=CC2=CC=CS2)C1=O)C3=CC=CC=C3Cl
InChI
InChI=1S/C18H18ClNOS/c1-20-18(15-8-2-3-9-16(15)19)10-4-6-13(17(18)21)12-14-7-5-11-22-14/h2-3,5,7-9,11-12,20H,4,6,10H2,1H3
InChIKey
KQBLYDZKTIEVTF-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-2-(methylamino)-6-(thiophen-2-ylmethylidene)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07977 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08705 177.3
[M+Na]+ 354.06899 185.1
[M-H]- 330.07249 186.9
[M+NH4]+ 349.11359 196.0
[M+K]+ 370.04293 177.6
[M+H-H2O]+ 314.07703 171.0
[M+HCOO]- 376.07797 190.4
[M+CH3COO]- 390.09362 188.3
[M+Na-2H]- 352.05444 176.6
[M]+ 331.07922 177.2
[M]- 331.08032 177.2
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

No patent data available for this compound.