CID 3010779

Chembl124036

Structural Information

Molecular Formula
C21H25N3S
SMILES
CC1=CC=C(C=C1)N=C(C2=CC=CC=C2)N=C(N3CCCCC3)SC
InChI
InChI=1S/C21H25N3S/c1-17-11-13-19(14-12-17)22-20(18-9-5-3-6-10-18)23-21(25-2)24-15-7-4-8-16-24/h3,5-6,9-14H,4,7-8,15-16H2,1-2H3
InChIKey
BNGLWDXYGWKPON-UHFFFAOYSA-N
Compound name
methyl N-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]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 185.2
[M+Na]+ 374.16612 187.9
[M-H]- 350.16962 194.4
[M+NH4]+ 369.21072 197.4
[M+K]+ 390.14006 182.6
[M+H-H2O]+ 334.17416 174.5
[M+HCOO]- 396.17510 201.3
[M+CH3COO]- 410.19075 193.9
[M+Na-2H]- 372.15157 185.6
[M]+ 351.17635 182.2
[M]- 351.17745 182.2
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.