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 218.4
[M+Na]+ 490.21012 226.1
[M-H]- 466.21362 230.7
[M+NH4]+ 485.25472 225.8
[M+K]+ 506.18406 220.0
[M+H-H2O]+ 450.21816 206.4
[M+HCOO]- 512.21910 238.9
[M+CH3COO]- 526.23475 241.2
[M+Na-2H]- 488.19557 217.0
[M]+ 467.22035 223.0
[M]- 467.22145 223.0
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.