CID 3072949

Benzamide, 3-nitro-n-(((2-(1-(phenylmethyl)-4-piperidinyl)ethyl)amino)thioxomethyl)-, monohydrochloride

Structural Information

Molecular Formula
C22H26N4O3S
SMILES
C1CN(CCC1CCNC(=S)NC(=O)C2=CC(=CC=C2)[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C22H26N4O3S/c27-21(19-7-4-8-20(15-19)26(28)29)24-22(30)23-12-9-17-10-13-25(14-11-17)16-18-5-2-1-3-6-18/h1-8,15,17H,9-14,16H2,(H2,23,24,27,30)
InChIKey
VKKXYSVCNJZTJH-UHFFFAOYSA-N
Compound name
N-[2-(1-benzylpiperidin-4-yl)ethylcarbamothioyl]-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

426.17258 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17986 194.7
[M+Na]+ 449.16180 204.7
[M+NH4]+ 444.20640 200.7
[M+K]+ 465.13574 198.7
[M-H]- 425.16530 201.5
[M+Na-2H]- 447.14725 202.0
[M]+ 426.17203 198.0
[M]- 426.17313 198.0
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

patents stripe