CID 1051856

769143-81-9

Structural Information

Molecular Formula
C25H23ClN4O
SMILES
C1CCCN(CC1)C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/C#N
InChI
InChI=1S/C25H23ClN4O/c26-22-12-10-19(11-13-22)24-21(18-30(28-24)23-8-4-3-5-9-23)16-20(17-27)25(31)29-14-6-1-2-7-15-29/h3-5,8-13,16,18H,1-2,6-7,14-15H2/b20-16+
InChIKey
YLUUKJRXZGMDBE-CAPFRKAQSA-N
Compound name
(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.15604 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.16332 207.6
[M+Na]+ 453.14526 219.0
[M+NH4]+ 448.18986 210.2
[M+K]+ 469.11920 210.0
[M-H]- 429.14876 205.5
[M+Na-2H]- 451.13071 212.1
[M]+ 430.15549 208.1
[M]- 430.15659 208.1
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.