CID 6055758

Nsc640582

Structural Information

Molecular Formula
C29H23N3O3S
SMILES
CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)/C=C/C5=CC(=C(C=C5)O)OC
InChI
InChI=1S/C29H23N3O3S/c1-19-28(26(34)16-14-20-13-15-25(33)27(17-20)35-2)36-29(30-19)32-24(22-11-7-4-8-12-22)18-23(31-32)21-9-5-3-6-10-21/h3-18,33H,1-2H3/b16-14+
InChIKey
ZZNSOJTZSARKIF-JQIJEIRASA-N
Compound name
(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.14603 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.15331 220.3
[M+Na]+ 516.13525 230.1
[M-H]- 492.13875 233.2
[M+NH4]+ 511.17985 226.7
[M+K]+ 532.10919 221.6
[M+H-H2O]+ 476.14329 209.9
[M+HCOO]- 538.14423 236.2
[M+CH3COO]- 552.15988 228.9
[M+Na-2H]- 514.12070 214.7
[M]+ 493.14548 226.2
[M]- 493.14658 226.2
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.