CID 3059616

Piperidine, 1-(4-((((4-bromophenyl)amino)thioxomethyl)amino)benzoyl)-

Structural Information

Molecular Formula
C19H20BrN3OS
SMILES
C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C19H20BrN3OS/c20-15-6-10-17(11-7-15)22-19(25)21-16-8-4-14(5-9-16)18(24)23-12-2-1-3-13-23/h4-11H,1-3,12-13H2,(H2,21,22,25)
InChIKey
QIAJZUWASSMUKJ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.05106 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.05834 180.5
[M+Na]+ 440.04028 186.6
[M-H]- 416.04378 189.6
[M+NH4]+ 435.08488 192.7
[M+K]+ 456.01422 172.6
[M+H-H2O]+ 400.04832 177.5
[M+HCOO]- 462.04926 192.6
[M+CH3COO]- 476.06491 190.5
[M+Na-2H]- 438.02573 182.7
[M]+ 417.05051 194.3
[M]- 417.05161 194.3
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.