CID 15945100

4-me-n-(2-(3-me-2-thienyl)-1-(((4-pyridinylmethyl)amino)carbonyl)vinyl)benzamide

Structural Information

Molecular Formula
C22H21N3O2S
SMILES
CC1=CC=C(C=C1)C(=O)N/C(=C\C2=C(C=CS2)C)/C(=O)NCC3=CC=NC=C3
InChI
InChI=1S/C22H21N3O2S/c1-15-3-5-18(6-4-15)21(26)25-19(13-20-16(2)9-12-28-20)22(27)24-14-17-7-10-23-11-8-17/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)/b19-13-
InChIKey
BEWTVFPSCKFNFU-UYRXBGFRSA-N
Compound name
4-methyl-N-[(Z)-1-(3-methylthiophen-2-yl)-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

391.13544 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14272 195.3
[M+Na]+ 414.12466 199.9
[M-H]- 390.12816 203.6
[M+NH4]+ 409.16926 206.4
[M+K]+ 430.09860 193.8
[M+H-H2O]+ 374.13270 185.8
[M+HCOO]- 436.13364 212.8
[M+CH3COO]- 450.14929 222.4
[M+Na-2H]- 412.11011 193.2
[M]+ 391.13489 196.3
[M]- 391.13599 196.3
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

No patent data available for this compound.