CID 1316559

41609-06-7

Structural Information

Molecular Formula
C22H24N2OS
SMILES
CC1(CC(=C(C(=O)C1)C(=S)NC2=CC=CC=C2)NCC3=CC=CC=C3)C
InChI
InChI=1S/C22H24N2OS/c1-22(2)13-18(23-15-16-9-5-3-6-10-16)20(19(25)14-22)21(26)24-17-11-7-4-8-12-17/h3-12,23H,13-15H2,1-2H3,(H,24,26)
InChIKey
AESCWMGFNWXKFR-UHFFFAOYSA-N
Compound name
2-(benzylamino)-4,4-dimethyl-6-oxo-N-phenylcyclohexene-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

364.16095 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16823 186.7
[M+Na]+ 387.15017 199.4
[M+NH4]+ 382.19477 196.5
[M+K]+ 403.12411 186.7
[M-H]- 363.15367 194.4
[M+Na-2H]- 385.13562 197.7
[M]+ 364.16040 191.3
[M]- 364.16150 191.3
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

No patent data available for this compound.