CID 213909

27258-01-1

Structural Information

Molecular Formula
C20H22N2O2
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC
InChI
InChI=1S/C20H22N2O2/c1-3-4-15-18-19(23)21(16-11-7-5-8-12-16)22(20(18)24-2)17-13-9-6-10-14-17/h5-14H,3-4,15H2,1-2H3
InChIKey
HZWCYMHYZRAXMH-UHFFFAOYSA-N
Compound name
4-butyl-5-methoxy-1,2-diphenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.16812 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17540 177.3
[M+Na]+ 345.15734 186.2
[M-H]- 321.16084 184.9
[M+NH4]+ 340.20194 190.7
[M+K]+ 361.13128 180.6
[M+H-H2O]+ 305.16538 167.1
[M+HCOO]- 367.16632 199.6
[M+CH3COO]- 381.18197 208.9
[M+Na-2H]- 343.14279 178.7
[M]+ 322.16757 181.2
[M]- 322.16867 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.