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]+ 384.17403 190.4
[M+Na]+ 406.15597 192.4
[M-H]- 382.15947 197.0
[M+NH4]+ 401.20057 199.7
[M+K]+ 422.12991 186.8
[M+H-H2O]+ 366.16401 180.2
[M+HCOO]- 428.16495 203.9
[M+CH3COO]- 442.18060 220.7
[M+Na-2H]- 404.14142 190.0
[M]+ 383.16620 187.2
[M]- 383.16730 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.