CID 16125600

Akos024436291

Structural Information

Molecular Formula
C23H19N3OS2
SMILES
COC1=CC=C(C=C1)C2=CSC(=N2)N3C(CC(=N3)C4=CC=CS4)C5=CC=CC=C5
InChI
InChI=1S/C23H19N3OS2/c1-27-18-11-9-16(10-12-18)20-15-29-23(24-20)26-21(17-6-3-2-4-7-17)14-19(25-26)22-8-5-13-28-22/h2-13,15,21H,14H2,1H3
InChIKey
ICKSOWOOSSDZAJ-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-2-(3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.09695 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10423 195.9
[M+Na]+ 440.08617 208.7
[M-H]- 416.08967 210.7
[M+NH4]+ 435.13077 209.4
[M+K]+ 456.06011 201.8
[M+H-H2O]+ 400.09421 189.0
[M+HCOO]- 462.09515 211.4
[M+CH3COO]- 476.11080 207.5
[M+Na-2H]- 438.07162 190.1
[M]+ 417.09640 202.0
[M]- 417.09750 202.0
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.