CID 11646325

Triaryl pyrazoline

Structural Information

Molecular Formula
C20H15ClN2OS
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H15ClN2OS/c21-16-10-8-14(9-11-16)18-13-17(19-7-4-12-25-19)22-23(18)20(24)15-5-2-1-3-6-15/h1-12,18H,13H2
InChIKey
JWGLGQHIGMBQRK-UHFFFAOYSA-N
Compound name
[3-(4-chlorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

365
Patents

366.05936 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06664 186.7
[M+Na]+ 389.04858 196.7
[M-H]- 365.05208 198.1
[M+NH4]+ 384.09318 201.4
[M+K]+ 405.02252 189.4
[M+H-H2O]+ 349.05662 178.3
[M+HCOO]- 411.05756 199.5
[M+CH3COO]- 425.07321 197.8
[M+Na-2H]- 387.03403 182.8
[M]+ 366.05881 190.1
[M]- 366.05991 190.1
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