CID 3010778

Chembl125612

Structural Information

Molecular Formula
C21H25N3S
SMILES
CCSC(=NC(=NC1=CC=CC=C1)C2=CC=CC=C2)N3CCCCC3
InChI
InChI=1S/C21H25N3S/c1-2-25-21(24-16-10-5-11-17-24)23-20(18-12-6-3-7-13-18)22-19-14-8-4-9-15-19/h3-4,6-9,12-15H,2,5,10-11,16-17H2,1H3
InChIKey
KQEPIKFDWKEXKH-UHFFFAOYSA-N
Compound name
ethyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.1769 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.18418 184.7
[M+Na]+ 374.16612 186.5
[M-H]- 350.16962 193.4
[M+NH4]+ 369.21072 196.5
[M+K]+ 390.14006 181.2
[M+H-H2O]+ 334.17416 173.7
[M+HCOO]- 396.17510 200.8
[M+CH3COO]- 410.19075 193.1
[M+Na-2H]- 372.15157 185.8
[M]+ 351.17635 181.3
[M]- 351.17745 181.3
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.