CID 3857348

Btsa1

Structural Information

Molecular Formula
C21H14N6OS2
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)N3C(=O)C(=C(N3)C4=CC=CC=C4)N=NC5=NC=CS5
InChI
InChI=1S/C21H14N6OS2/c28-19-18(24-25-20-22-11-12-29-20)17(15-9-5-2-6-10-15)26-27(19)21-23-16(13-30-21)14-7-3-1-4-8-14/h1-13,26H
InChIKey
CTRCXGFSYFTJIW-UHFFFAOYSA-N
Compound name
5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

72
Patents

430.06705 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.07433 195.6
[M+Na]+ 453.05627 209.3
[M-H]- 429.05977 211.2
[M+NH4]+ 448.10087 207.2
[M+K]+ 469.03021 201.5
[M+H-H2O]+ 413.06431 187.8
[M+HCOO]- 475.06525 215.3
[M+CH3COO]- 489.08090 207.4
[M+Na-2H]- 451.04172 194.3
[M]+ 430.06650 201.9
[M]- 430.06760 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe