CID 3059441

Brn 4561118

Structural Information

Molecular Formula
C18H13BrN2OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4N(C3=O)C(=CS4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C18H13BrN2OS2/c19-11-7-5-10(6-8-11)13-9-23-18-20-16-15(17(22)21(13)18)12-3-1-2-4-14(12)24-16/h5-9H,1-4H2
InChIKey
OYZSXZXCWUJDFJ-UHFFFAOYSA-N
Compound name
14-(4-bromophenyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.96527 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.97255 173.1
[M+Na]+ 438.95449 191.1
[M-H]- 414.95799 184.4
[M+NH4]+ 433.99909 193.8
[M+K]+ 454.92843 178.3
[M+H-H2O]+ 398.96253 176.1
[M+HCOO]- 460.96347 184.5
[M+CH3COO]- 474.97912 188.0
[M+Na-2H]- 436.93994 177.2
[M]+ 415.96472 198.1
[M]- 415.96582 198.1
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.