CID 3005332

Nsc691829

Structural Information

Molecular Formula
C16H15N5OS
SMILES
CC1=NNC(=O)C1C2CC(=NNC2=S)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C16H15N5OS/c1-8-14(15(22)20-18-8)10-6-13(19-21-16(10)23)11-7-17-12-5-3-2-4-9(11)12/h2-5,7,10,14,17H,6H2,1H3,(H,20,22)(H,21,23)
InChIKey
YVGSPAVLFMRTFE-UHFFFAOYSA-N
Compound name
4-[3-(1H-indol-3-yl)-6-sulfanylidene-4,5-dihydro-1H-pyridazin-5-yl]-3-methyl-1,4-dihydropyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09973 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10701 176.6
[M+Na]+ 348.08895 187.7
[M-H]- 324.09245 178.7
[M+NH4]+ 343.13355 187.7
[M+K]+ 364.06289 178.6
[M+H-H2O]+ 308.09699 168.9
[M+HCOO]- 370.09793 185.3
[M+CH3COO]- 384.11358 185.6
[M+Na-2H]- 346.07440 173.1
[M]+ 325.09918 173.8
[M]- 325.10028 173.8
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.