CID 13672142

104417-35-8

Structural Information

Molecular Formula
C24H28N6O
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=C(C=C4)C#N)C
InChI
InChI=1S/C24H28N6O/c1-19-8-9-26-23(16-19)28-14-12-27(13-15-28)10-3-11-29-24(31)17-20(2)30(29)22-6-4-21(18-25)5-7-22/h4-9,16-17H,3,10-15H2,1-2H3
InChIKey
YESOPEOAKWJFRO-UHFFFAOYSA-N
Compound name
4-[5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-3-oxopyrazol-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.23245 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.23973 198.9
[M+Na]+ 439.22167 207.0
[M-H]- 415.22517 200.9
[M+NH4]+ 434.26627 202.0
[M+K]+ 455.19561 197.2
[M+H-H2O]+ 399.22971 178.0
[M+HCOO]- 461.23065 208.3
[M+CH3COO]- 475.24630 203.9
[M+Na-2H]- 437.20712 195.4
[M]+ 416.23190 191.8
[M]- 416.23300 191.8
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.