CID 212692

Brn 0869652

Structural Information

Molecular Formula
C26H28N6O2S2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C=NCCSSCCN=CC3=C(NN(C3=O)C4=CC=CC=C4)C
InChI
InChI=1S/C26H28N6O2S2/c1-19-23(25(33)31(29-19)21-9-5-3-6-10-21)17-27-13-15-35-36-16-14-28-18-24-20(2)30-32(26(24)34)22-11-7-4-8-12-22/h3-12,17-18,29-30H,13-16H2,1-2H3
InChIKey
BNWFHKIGMPPSKZ-UHFFFAOYSA-N
Compound name
5-methyl-4-[2-[2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]ethyldisulfanyl]ethyliminomethyl]-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1715 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17878 223.1
[M+Na]+ 543.16072 236.1
[M+NH4]+ 538.20532 227.5
[M+K]+ 559.13466 227.2
[M-H]- 519.16422 228.9
[M+Na-2H]- 541.14617 230.7
[M]+ 520.17095 227.3
[M]- 520.17205 227.3
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.