CID 9571772

Nsc648582

Structural Information

Molecular Formula
C27H22N6OS
SMILES
CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)/C(=N/NC(=O)C5=CC=NC=C5)/C
InChI
InChI=1S/C27H22N6OS/c1-18-25(19(2)30-31-26(34)22-13-15-28-16-14-22)35-27(29-18)33-24(21-11-7-4-8-12-21)17-23(32-33)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,31,34)/b30-19+
InChIKey
WYQIIKFMEBSUDD-NDZAJKAJSA-N
Compound name
N-[(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.1576 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.16488 213.1
[M+Na]+ 501.14682 221.5
[M-H]- 477.15032 226.9
[M+NH4]+ 496.19142 219.1
[M+K]+ 517.12076 213.5
[M+H-H2O]+ 461.15486 201.3
[M+HCOO]- 523.15580 232.0
[M+CH3COO]- 537.17145 221.8
[M+Na-2H]- 499.13227 211.7
[M]+ 478.15705 217.1
[M]- 478.15815 217.1
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.