CID 368262

Nsc638717

Structural Information

Molecular Formula
C24H16BrN5OS2
SMILES
CC1=C(C(=O)N(C(=S)N1C2=NC3=CC=CC=C3S2)C4=CC=CC=C4)N=NC5=CC=C(C=C5)Br
InChI
InChI=1S/C24H16BrN5OS2/c1-15-21(28-27-17-13-11-16(25)12-14-17)22(31)30(18-7-3-2-4-8-18)24(32)29(15)23-26-19-9-5-6-10-20(19)33-23/h2-14H,1H3
InChIKey
LNNXZCAJPHFRJU-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-5-[(4-bromophenyl)diazenyl]-6-methyl-3-phenyl-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.998 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.00528 199.4
[M+Na]+ 555.98722 215.8
[M-H]- 531.99072 215.0
[M+NH4]+ 551.03182 210.4
[M+K]+ 571.96116 199.9
[M+H-H2O]+ 515.99526 196.9
[M+HCOO]- 577.99620 214.8
[M+CH3COO]- 592.01185 212.0
[M+Na-2H]- 553.97267 204.3
[M]+ 532.99745 224.2
[M]- 532.99855 224.2
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.