CID 2822802

Hms1666g01

Structural Information

Molecular Formula
C16H18N4O2
SMILES
CC(=O)NC(=O)/C(=C/N1CCN(CC1)C2=CC=CC=C2)/C#N
InChI
InChI=1S/C16H18N4O2/c1-13(21)18-16(22)14(11-17)12-19-7-9-20(10-8-19)15-5-3-2-4-6-15/h2-6,12H,7-10H2,1H3,(H,18,21,22)/b14-12+
InChIKey
IPASRDYFPVKUFP-WYMLVPIESA-N
Compound name
(E)-N-acetyl-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

298.14297 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.150246 172.0
[M+Na]+ 321.132188 176.9
[M-H]- 297.135694 173.2
[M+NH4]+ 316.176793 181.6
[M+K]+ 337.106128 172.3
[M+H-H2O]+ 281.140230 155.8
[M+HCOO]- 343.141171 184.4
[M+CH3COO]- 357.156821 213.9
[M+Na-2H]- 319.117636 172.0
[M]+ 298.14242142 161.7
[M]- 298.14351858 161.7
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.