CID 3059612

Piperidine, 1-((4-((((4-methylphenyl)amino)thioxomethyl)amino)phenoxy)acetyl)-

Structural Information

Molecular Formula
C21H25N3O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC(=O)N3CCCCC3
InChI
InChI=1S/C21H25N3O2S/c1-16-5-7-17(8-6-16)22-21(27)23-18-9-11-19(12-10-18)26-15-20(25)24-13-3-2-4-14-24/h5-12H,2-4,13-15H2,1H3,(H2,22,23,27)
InChIKey
NOXJMHBQCQUIKY-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.16675 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.174026 190.4
[M+Na]+ 406.155968 192.4
[M-H]- 382.159474 197.0
[M+NH4]+ 401.200573 199.7
[M+K]+ 422.129908 186.8
[M+H-H2O]+ 366.164010 180.2
[M+HCOO]- 428.164951 203.9
[M+CH3COO]- 442.180601 220.7
[M+Na-2H]- 404.141416 190.0
[M]+ 383.16620142 187.2
[M]- 383.16729858 187.2
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.