CID 3010777

Chembl126534

Structural Information

Molecular Formula
C20H23N3S
SMILES
CSC(=NC(=NC1=CC=CC=C1)C2=CC=CC=C2)N3CCCCC3
InChI
InChI=1S/C20H23N3S/c1-24-20(23-15-9-4-10-16-23)22-19(17-11-5-2-6-12-17)21-18-13-7-3-8-14-18/h2-3,5-8,11-14H,4,9-10,15-16H2,1H3
InChIKey
NLFPTPDFCYBNHL-UHFFFAOYSA-N
Compound name
methyl N-(C,N-diphenylcarbonimidoyl)piperidine-1-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.16125 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.16853 180.4
[M+Na]+ 360.15047 182.7
[M-H]- 336.15397 189.4
[M+NH4]+ 355.19507 192.9
[M+K]+ 376.12441 177.6
[M+H-H2O]+ 320.15851 169.7
[M+HCOO]- 382.15945 197.0
[M+CH3COO]- 396.17510 189.3
[M+Na-2H]- 358.13592 182.1
[M]+ 337.16070 176.7
[M]- 337.16180 176.7
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.