CID 370949

Nsc644754

Structural Information

Molecular Formula
C29H22N4O4S
SMILES
CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)CC(=O)C(=O)NC5=CC=C(C=C5)O
InChI
InChI=1S/C29H22N4O4S/c1-18-27(25(35)17-26(36)28(37)31-21-12-14-22(34)15-13-21)38-29(30-18)33-24(20-10-6-3-7-11-20)16-23(32-33)19-8-4-2-5-9-19/h2-16,34H,17H2,1H3,(H,31,37)
InChIKey
QFAYFBIFOWQRFE-UHFFFAOYSA-N
Compound name
4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.13617 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.14345 222.6
[M+Na]+ 545.12539 229.4
[M-H]- 521.12889 235.4
[M+NH4]+ 540.16999 226.6
[M+K]+ 561.09933 222.7
[M+H-H2O]+ 505.13343 212.3
[M+HCOO]- 567.13437 237.8
[M+CH3COO]- 581.15002 230.0
[M+Na-2H]- 543.11084 217.9
[M]+ 522.13562 227.1
[M]- 522.13672 227.1
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.