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]+ 365.168226 186.5
[M+Na]+ 387.150168 191.4
[M-H]- 363.153674 195.3
[M+NH4]+ 382.194773 200.4
[M+K]+ 403.124108 184.8
[M+H-H2O]+ 347.158210 177.6
[M+HCOO]- 409.159151 203.1
[M+CH3COO]- 423.174801 219.7
[M+Na-2H]- 385.135616 187.7
[M]+ 364.16040142 184.7
[M]- 364.16149858 184.7
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.