CID 3003909

Nsc 290665

Structural Information

Molecular Formula
C22H16N4O2S3
SMILES
CC\1=NN(C(=O)/C1=C\2/SS/C(=C\3/C(=O)N(N=C3C)C4=CC=CC=C4)/S2)C5=CC=CC=C5
InChI
InChI=1S/C22H16N4O2S3/c1-13-17(19(27)25(23-13)15-9-5-3-6-10-15)21-29-22(31-30-21)18-14(2)24-26(20(18)28)16-11-7-4-8-12-16/h3-12H,1-2H3/b21-17+,22-18+
InChIKey
CQKSKRWFRHZLTN-KSTNYAOJSA-N
Compound name
(4E)-5-methyl-4-[(5E)-5-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,2,4-trithiolan-3-ylidene]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.04355 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.05083 209.4
[M+Na]+ 487.03277 222.3
[M-H]- 463.03627 221.7
[M+NH4]+ 482.07737 220.2
[M+K]+ 503.00671 213.6
[M+H-H2O]+ 447.04081 204.9
[M+HCOO]- 509.04175 214.6
[M+CH3COO]- 523.05740 218.4
[M+Na-2H]- 485.01822 198.8
[M]+ 464.04300 210.5
[M]- 464.04410 210.5
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.