CID 11210478

Wp1066

Structural Information

Molecular Formula
C17H14BrN3O
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)/C(=C/C2=NC(=CC=C2)Br)/C#N
InChI
InChI=1S/C17H14BrN3O/c1-12(13-6-3-2-4-7-13)20-17(22)14(11-19)10-15-8-5-9-16(18)21-15/h2-10,12H,1H3,(H,20,22)/b14-10+/t12-/m0/s1
InChIKey
VFUAJMPDXIRPKO-LQELWAHVSA-N
Compound name
(E)-3-(6-bromopyridin-2-yl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

93
References

182
Patents

355.032 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03928 177.0
[M+Na]+ 378.02122 186.9
[M-H]- 354.02472 181.1
[M+NH4]+ 373.06582 189.5
[M+K]+ 393.99516 173.2
[M+H-H2O]+ 338.02926 167.2
[M+HCOO]- 400.03020 193.7
[M+CH3COO]- 414.04585 219.7
[M+Na-2H]- 376.00667 179.5
[M]+ 355.03145 186.8
[M]- 355.03255 186.8
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