CID 3071340

Sp 124

Structural Information

Molecular Formula
C24H22N2O3S
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C4=CC=CS4
InChI
InChI=1S/C24H22N2O3S/c1-2-3-15-20-22(27)25(18-11-6-4-7-12-18)26(19-13-8-5-9-14-19)23(20)29-24(28)21-16-10-17-30-21/h4-14,16-17H,2-3,15H2,1H3
InChIKey
KGZGBODIIMWEDY-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1351 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14238 201.5
[M+Na]+ 441.12432 211.4
[M-H]- 417.12782 213.6
[M+NH4]+ 436.16892 213.3
[M+K]+ 457.09826 205.0
[M+H-H2O]+ 401.13236 192.3
[M+HCOO]- 463.13330 220.9
[M+CH3COO]- 477.14895 212.3
[M+Na-2H]- 439.10977 197.7
[M]+ 418.13455 209.1
[M]- 418.13565 209.1
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.