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]+ 423.243076 198.1
[M+Na]+ 445.225018 199.0
[M-H]- 421.228524 199.2
[M+NH4]+ 440.269623 212.9
[M+K]+ 461.198958 191.0
[M+H-H2O]+ 405.233060 184.5
[M+HCOO]- 467.234001 201.5
[M+CH3COO]- 481.249651 202.7
[M+Na-2H]- 443.210466 200.6
[M]+ 422.23525142 196.9
[M]- 422.23634858 196.9
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.