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 223.3
[M+Na]+ 543.16072 233.8
[M-H]- 519.16422 232.6
[M+NH4]+ 538.20532 228.9
[M+K]+ 559.13466 222.7
[M+H-H2O]+ 503.16876 213.8
[M+HCOO]- 565.16970 237.5
[M+CH3COO]- 579.18535 230.9
[M+Na-2H]- 541.14617 219.2
[M]+ 520.17095 230.5
[M]- 520.17205 230.5
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.