CID 20844292

4709-94-8

Structural Information

Molecular Formula
C18H14N6OS
SMILES
CC1=NN(C(=O)C1N=NC2=NC(=NS2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C18H14N6OS/c1-12-15(17(25)24(22-12)14-10-6-3-7-11-14)20-21-18-19-16(23-26-18)13-8-4-2-5-9-13/h2-11,15H,1H3
InChIKey
ZQNXONBESCDYEV-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.09497 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10225 183.2
[M+Na]+ 385.08419 193.9
[M-H]- 361.08769 195.3
[M+NH4]+ 380.12879 195.3
[M+K]+ 401.05813 188.0
[M+H-H2O]+ 345.09223 172.3
[M+HCOO]- 407.09317 204.8
[M+CH3COO]- 421.10882 194.8
[M+Na-2H]- 383.06964 183.6
[M]+ 362.09442 187.2
[M]- 362.09552 187.2
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.