CID 1051854

769143-82-0

Structural Information

Molecular Formula
C25H24N4O
SMILES
C1CCCN(CC1)C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/C#N
InChI
InChI=1S/C25H24N4O/c26-18-21(25(30)28-15-9-1-2-10-16-28)17-22-19-29(23-13-7-4-8-14-23)27-24(22)20-11-5-3-6-12-20/h3-8,11-14,17,19H,1-2,9-10,15-16H2/b21-17+
InChIKey
KXUAYCLTGFYYGC-HEHNFIMWSA-N
Compound name
(E)-2-(azepane-1-carbonyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.195 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20228 204.3
[M+Na]+ 419.18422 214.8
[M+NH4]+ 414.22882 206.7
[M+K]+ 435.15816 206.3
[M-H]- 395.18772 202.0
[M+Na-2H]- 417.16967 208.9
[M]+ 396.19445 204.4
[M]- 396.19555 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.