CID 212709

24702-44-1

Structural Information

Molecular Formula
C36H32N6O2S2
SMILES
C1=CC=C(C=C1)C2=C(C(=O)N(N2)C3=CC=CC=C3)C=NCCSSCCN=CC4=C(NN(C4=O)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C36H32N6O2S2/c43-35-31(33(27-13-5-1-6-14-27)39-41(35)29-17-9-3-10-18-29)25-37-21-23-45-46-24-22-38-26-32-34(28-15-7-2-8-16-28)40-42(36(32)44)30-19-11-4-12-20-30/h1-20,25-26,39-40H,21-24H2
InChIKey
CJAKWLQOZHSERM-UHFFFAOYSA-N
Compound name
4-[2-[2-[(3-oxo-2,5-diphenyl-1H-pyrazol-4-yl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]-2,5-diphenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

644.2028 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.21008 248.9
[M+Na]+ 667.19202 257.5
[M-H]- 643.19552 263.1
[M+NH4]+ 662.23662 248.4
[M+K]+ 683.16596 244.7
[M+H-H2O]+ 627.20006 237.7
[M+HCOO]- 689.20100 262.3
[M+CH3COO]- 703.21665 254.1
[M+Na-2H]- 665.17747 245.8
[M]+ 644.20225 253.7
[M]- 644.20335 253.7
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.