CID 3033593

Brn 0569456

Structural Information

Molecular Formula
C18H24N4OS
SMILES
CC1CCN(CC1)C(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C18H24N4OS/c1-13-9-11-21(12-10-13)18(24)19-16-14(2)20(3)22(17(16)23)15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,19,24)
InChIKey
JQOSKVFDHUGGFQ-UHFFFAOYSA-N
Compound name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylpiperidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.16708 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.17436 183.5
[M+Na]+ 367.15630 191.2
[M-H]- 343.15980 189.7
[M+NH4]+ 362.20090 195.4
[M+K]+ 383.13024 184.9
[M+H-H2O]+ 327.16434 174.2
[M+HCOO]- 389.16528 196.1
[M+CH3COO]- 403.18093 192.9
[M+Na-2H]- 365.14175 179.3
[M]+ 344.16653 182.5
[M]- 344.16763 182.5
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.