CID 3025438

102689-17-8

Structural Information

Molecular Formula
C16H20N2OS
SMILES
CC1(CC(CCS1)N2C(=O)CC(=N2)C3=CC=CC=C3)C
InChI
InChI=1S/C16H20N2OS/c1-16(2)11-13(8-9-20-16)18-15(19)10-14(17-18)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKey
MDLUGGRYNYVUJB-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylthian-4-yl)-5-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.12964 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.13692 166.7
[M+Na]+ 311.11886 174.3
[M-H]- 287.12236 173.7
[M+NH4]+ 306.16346 184.0
[M+K]+ 327.09280 169.7
[M+H-H2O]+ 271.12690 158.6
[M+HCOO]- 333.12784 180.0
[M+CH3COO]- 347.14349 177.7
[M+Na-2H]- 309.10431 165.7
[M]+ 288.12909 164.9
[M]- 288.13019 164.9
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.