CID 16125707

Akos024436292

Structural Information

Molecular Formula
C23H18N4O3S2
SMILES
COC1=CC=C(C=C1)C2=CSC(=N2)N3C(CC(=N3)C4=CC=CS4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C23H18N4O3S2/c1-30-18-10-6-15(7-11-18)20-14-32-23(24-20)26-21(13-19(25-26)22-3-2-12-31-22)16-4-8-17(9-5-16)27(28)29/h2-12,14,21H,13H2,1H3
InChIKey
ZGOLBGSDBMETLR-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-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

462.08203 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08931 207.0
[M+Na]+ 485.07125 216.1
[M-H]- 461.07475 221.8
[M+NH4]+ 480.11585 216.8
[M+K]+ 501.04519 205.8
[M+H-H2O]+ 445.07929 203.4
[M+HCOO]- 507.08023 222.4
[M+CH3COO]- 521.09588 221.8
[M+Na-2H]- 483.05670 204.3
[M]+ 462.08148 210.2
[M]- 462.08258 210.2
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.