CID 11566417

Chembl204534

Structural Information

Molecular Formula
C18H19ClN2OS
SMILES
CC(C)(C)C(=O)N1C(CC(=N1)C2=CC=CS2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H19ClN2OS/c1-18(2,3)17(22)21-15(12-6-8-13(19)9-7-12)11-14(20-21)16-5-4-10-23-16/h4-10,15H,11H2,1-3H3
InChIKey
DUEQQGIBXOVGGK-UHFFFAOYSA-N
Compound name
1-[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

346.09067 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09795 184.4
[M+Na]+ 369.07989 194.1
[M-H]- 345.08339 192.9
[M+NH4]+ 364.12449 200.6
[M+K]+ 385.05383 188.3
[M+H-H2O]+ 329.08793 177.4
[M+HCOO]- 391.08887 194.9
[M+CH3COO]- 405.10452 195.5
[M+Na-2H]- 367.06534 180.5
[M]+ 346.09012 188.9
[M]- 346.09122 188.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe