CID 3051951

Brn 1192671

Structural Information

Molecular Formula
C25H18N4O3S2
SMILES
COC1=CC=C(C=C1)C2=NC(=CS2)C3=CC=C(C=C3)NC4=NC(=CS4)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H18N4O3S2/c1-32-21-12-6-18(7-13-21)24-27-22(14-33-24)16-2-8-19(9-3-16)26-25-28-23(15-34-25)17-4-10-20(11-5-17)29(30)31/h2-15H,1H3,(H,26,28)
InChIKey
GHXDXJSDFGEMRQ-UHFFFAOYSA-N
Compound name
N-[4-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]phenyl]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.08203 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.08931 210.8
[M+Na]+ 509.07125 218.5
[M-H]- 485.07475 225.4
[M+NH4]+ 504.11585 218.2
[M+K]+ 525.04519 206.5
[M+H-H2O]+ 469.07929 205.5
[M+HCOO]- 531.08023 227.6
[M+CH3COO]- 545.09588 229.0
[M+Na-2H]- 507.05670 212.2
[M]+ 486.08148 213.3
[M]- 486.08258 213.3
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.