CID 383945

Nsc672909

Structural Information

Molecular Formula
C18H14BrN3OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4N(C3=O)N=C(CS4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C18H14BrN3OS2/c19-11-7-5-10(6-8-11)13-9-24-18-20-16-15(17(23)22(18)21-13)12-3-1-2-4-14(12)25-16/h5-8H,1-4,9H2
InChIKey
SURWBFSCWSHGNK-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-4,17-dithia-2,7,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,11(16)-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.97617 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.98345 171.1
[M+Na]+ 453.96539 186.5
[M-H]- 429.96889 179.5
[M+NH4]+ 449.00999 187.6
[M+K]+ 469.93933 173.0
[M+H-H2O]+ 413.97343 172.3
[M+HCOO]- 475.97437 177.7
[M+CH3COO]- 489.99002 183.9
[M+Na-2H]- 451.95084 176.8
[M]+ 430.97562 192.6
[M]- 430.97672 192.6
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.