CID 5915860

1-(1-adamantyl)-3-(3-(4-methylphenyl)-1-phenyl-1h-pyrazol-4-yl)-2-propen-1-one

Structural Information

Molecular Formula
C29H30N2O
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2/C=C/C(=O)C34CC5CC(C3)CC(C5)C4)C6=CC=CC=C6
InChI
InChI=1S/C29H30N2O/c1-20-7-9-24(10-8-20)28-25(19-31(30-28)26-5-3-2-4-6-26)11-12-27(32)29-16-21-13-22(17-29)15-23(14-21)18-29/h2-12,19,21-23H,13-18H2,1H3/b12-11+
InChIKey
CGHCUUYJBXCCHO-VAWYXSNFSA-N
Compound name
(E)-1-(1-adamantyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2358 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.24308 202.5
[M+Na]+ 445.22502 216.2
[M+NH4]+ 440.26962 214.4
[M+K]+ 461.19896 205.1
[M-H]- 421.22852 206.0
[M+Na-2H]- 443.21047 204.2
[M]+ 422.23525 205.8
[M]- 422.23635 205.8
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.