CID 16125542

Akos024436289

Structural Information

Molecular Formula
C22H15ClN4O2S2
SMILES
C1C(N(N=C1C2=CC=CS2)C3=NC(=CS3)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C22H15ClN4O2S2/c23-16-7-3-14(4-8-16)19-13-31-22(24-19)26-20(12-18(25-26)21-2-1-11-30-21)15-5-9-17(10-6-15)27(28)29/h1-11,13,20H,12H2
InChIKey
XNMPGGAHPABWBL-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-[3-(4-nitrophenyl)-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

466.0325 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.03978 209.1
[M+Na]+ 489.02172 219.2
[M-H]- 465.02522 223.6
[M+NH4]+ 484.06632 219.6
[M+K]+ 504.99566 207.9
[M+H-H2O]+ 449.02976 205.7
[M+HCOO]- 511.03070 219.9
[M+CH3COO]- 525.04635 220.4
[M+Na-2H]- 487.00717 205.5
[M]+ 466.03195 212.7
[M]- 466.03305 212.7
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.