CID 44554865

Ptn9ljl6py

Structural Information

Molecular Formula
C19H16BrN3O
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)/C(=C/C=C/C2=NC(=CC=C2)Br)/C#N
InChI
InChI=1S/C19H16BrN3O/c1-14(15-7-3-2-4-8-15)22-19(24)16(13-21)9-5-10-17-11-6-12-18(20)23-17/h2-12,14H,1H3,(H,22,24)/b10-5+,16-9+/t14-/m0/s1
InChIKey
IVAUEQVCSQZMGV-QIUCFAMLSA-N
Compound name
(2E,4E)-5-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]penta-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

381.04767 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05495 185.0
[M+Na]+ 404.03689 194.4
[M-H]- 380.04039 188.8
[M+NH4]+ 399.08149 196.5
[M+K]+ 420.01083 179.8
[M+H-H2O]+ 364.04493 174.9
[M+HCOO]- 426.04587 201.2
[M+CH3COO]- 440.06152 223.5
[M+Na-2H]- 402.02234 186.5
[M]+ 381.04712 194.6
[M]- 381.04822 194.6
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