CID 3059613

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

Structural Information

Molecular Formula
C20H22BrN3O2S
SMILES
C1CCN(CC1)C(=O)COC2=CC=C(C=C2)NC(=S)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C20H22BrN3O2S/c21-15-4-6-16(7-5-15)22-20(27)23-17-8-10-18(11-9-17)26-14-19(25)24-12-2-1-3-13-24/h4-11H,1-3,12-14H2,(H2,22,23,27)
InChIKey
LSIOAKSOHUVFLB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.0616 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.06888 187.1
[M+Na]+ 470.05082 192.3
[M-H]- 446.05432 195.9
[M+NH4]+ 465.09542 198.0
[M+K]+ 486.02476 178.9
[M+H-H2O]+ 430.05886 183.6
[M+HCOO]- 492.05980 199.0
[M+CH3COO]- 506.07545 225.1
[M+Na-2H]- 468.03627 189.0
[M]+ 447.06105 202.4
[M]- 447.06215 202.4
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.