CID 5901596

(2e)-1-(1-adamantyl)-3-(1,3-diphenyl-1h-pyrazol-4-yl)-2-propen-1-one

Structural Information

Molecular Formula
C28H28N2O
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)/C=C/C4=CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C28H28N2O/c31-26(28-16-20-13-21(17-28)15-22(14-20)18-28)12-11-24-19-30(25-9-5-2-6-10-25)29-27(24)23-7-3-1-4-8-23/h1-12,19-22H,13-18H2/b12-11+
InChIKey
AHLVDXKMGRWENF-VAWYXSNFSA-N
Compound name
(E)-1-(1-adamantyl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.22015 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22743 192.1
[M+Na]+ 431.20937 192.6
[M-H]- 407.21287 193.1
[M+NH4]+ 426.25397 207.2
[M+K]+ 447.18331 184.8
[M+H-H2O]+ 391.21741 178.4
[M+HCOO]- 453.21835 196.0
[M+CH3COO]- 467.23400 196.9
[M+Na-2H]- 429.19482 195.8
[M]+ 408.21960 190.3
[M]- 408.22070 190.3
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.