CID 3004519

Nsc658175

Structural Information

Molecular Formula
C30H22N2OS
SMILES
CC\1=NN(C(=O)/C1=C\2/C3=CC=CC=C3C(S2)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C30H22N2OS/c1-21-27(29(33)32(31-21)24-17-9-4-10-18-24)28-25-19-11-12-20-26(25)30(34-28,22-13-5-2-6-14-22)23-15-7-3-8-16-23/h2-20H,1H3/b28-27-
InChIKey
YGLGYZMZGFRWLS-DQSJHHFOSA-N
Compound name
(4Z)-4-(3,3-diphenyl-2-benzothiophen-1-ylidene)-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1453 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.15258 214.7
[M+Na]+ 481.13452 224.4
[M-H]- 457.13802 229.4
[M+NH4]+ 476.17912 227.0
[M+K]+ 497.10846 215.1
[M+H-H2O]+ 441.14256 203.9
[M+HCOO]- 503.14350 229.5
[M+CH3COO]- 517.15915 223.7
[M+Na-2H]- 479.11997 210.7
[M]+ 458.14475 214.7
[M]- 458.14585 214.7
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.