CID 24209042

Diisopropyl 1-(4-acetylphenyl)-1h-pyrazole-3,4-dicarboxylate

Structural Information

Molecular Formula
C19H22N2O5
SMILES
CC(C)OC(=O)C1=CN(N=C1C(=O)OC(C)C)C2=CC=C(C=C2)C(=O)C
InChI
InChI=1S/C19H22N2O5/c1-11(2)25-18(23)16-10-21(20-17(16)19(24)26-12(3)4)15-8-6-14(7-9-15)13(5)22/h6-12H,1-5H3
InChIKey
QEILCFVKACBPSP-UHFFFAOYSA-N
Compound name
dipropan-2-yl 1-(4-acetylphenyl)pyrazole-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.15286 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.160136 182.2
[M+Na]+ 381.142078 188.2
[M-H]- 357.145584 186.8
[M+NH4]+ 376.186683 193.7
[M+K]+ 397.116018 187.1
[M+H-H2O]+ 341.150120 173.7
[M+HCOO]- 403.151061 199.8
[M+CH3COO]- 417.166711 216.6
[M+Na-2H]- 379.127526 177.9
[M]+ 358.15231142 188.0
[M]- 358.15340858 188.0
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.