CID 2131067

4-{(e)-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1h-pyrazol-4-yl)imino]methyl}phenyl 4-tert-butylbenzoate

Structural Information

Molecular Formula
C29H29N3O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=C(C=C3)OC(=O)C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C29H29N3O3/c1-20-26(27(33)32(31(20)5)24-9-7-6-8-10-24)30-19-21-11-17-25(18-12-21)35-28(34)22-13-15-23(16-14-22)29(2,3)4/h6-19H,1-5H3
InChIKey
WFBDMBGPOCZXJN-UHFFFAOYSA-N
Compound name
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenyl] 4-tert-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.2209 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.22818 217.3
[M+Na]+ 490.21012 232.8
[M+NH4]+ 485.25472 222.6
[M+K]+ 506.18406 226.3
[M-H]- 466.21362 224.1
[M+Na-2H]- 488.19557 227.3
[M]+ 467.22035 221.5
[M]- 467.22145 221.5
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.

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No patent data available for this compound.