CID 5848704

Nsc366381

Structural Information

Molecular Formula
C27H20N8S
SMILES
CC1=CC=CC=C1N2C\3=NC4=CC=CC=C4N=C(/C3=N\NC5=CC=CC=N5)N(C2=S)C6=CC=CC=N6
InChI
InChI=1S/C27H20N8S/c1-18-10-2-5-13-21(18)34-25-24(33-32-22-14-6-8-16-28-22)26(31-20-12-4-3-11-19(20)30-25)35(27(34)36)23-15-7-9-17-29-23/h2-17H,1H3,(H,28,32)/b33-24-
InChIKey
UOIFKKJVYNMRRW-GIBOGKFOSA-N
Compound name
(14Z)-11-(2-methylphenyl)-13-pyridin-2-yl-14-(pyridin-2-ylhydrazinylidene)-2,9,11,13-tetrazatricyclo[8.3.1.03,8]tetradeca-1,3,5,7,9-pentaene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.15317 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.16045 227.0
[M+Na]+ 511.14239 239.5
[M-H]- 487.14589 235.5
[M+NH4]+ 506.18699 229.4
[M+K]+ 527.11633 232.4
[M+H-H2O]+ 471.15043 212.7
[M+HCOO]- 533.15137 240.1
[M+CH3COO]- 547.16702 233.5
[M+Na-2H]- 509.12784 235.3
[M]+ 488.15262 228.7
[M]- 488.15372 228.7
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.