CID 16125706

Akos024436290

Structural Information

Molecular Formula
C23H18N4O2S2
SMILES
CC1=CC=C(C=C1)C2=CSC(=N2)N3C(CC(=N3)C4=CC=CS4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H18N4O2S2/c1-15-4-6-16(7-5-15)20-14-31-23(24-20)26-21(13-19(25-26)22-3-2-12-30-22)17-8-10-18(11-9-17)27(28)29/h2-12,14,21H,13H2,1H3
InChIKey
LNAMSLCHERUJOJ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-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

446.08713 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09441 203.9
[M+Na]+ 469.07635 213.6
[M-H]- 445.07985 218.7
[M+NH4]+ 464.12095 214.6
[M+K]+ 485.05029 202.6
[M+H-H2O]+ 429.08439 200.4
[M+HCOO]- 491.08533 219.3
[M+CH3COO]- 505.10098 219.9
[M+Na-2H]- 467.06180 200.8
[M]+ 446.08658 206.0
[M]- 446.08768 206.0
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.