CID 9571218

Nsc366379

Structural Information

Molecular Formula
C29H23N7OS
SMILES
CC1=CC=CC=C1N2C\3=NC4=CC=CC=C4N=C(/C3=N/NC5=CC=CC=N5)N(C2=S)C6=CC=CC=C6OC
InChI
InChI=1S/C29H23N7OS/c1-19-11-3-6-14-22(19)35-27-26(34-33-25-17-9-10-18-30-25)28(32-21-13-5-4-12-20(21)31-27)36(29(35)38)23-15-7-8-16-24(23)37-2/h3-18H,1-2H3,(H,30,33)/b34-26+
InChIKey
UQRJELZAQIWIII-JJNGWGCYSA-N
Compound name
(14E)-11-(2-methoxyphenyl)-13-(2-methylphenyl)-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

517.16846 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.17574 235.6
[M+Na]+ 540.15768 247.3
[M-H]- 516.16118 245.3
[M+NH4]+ 535.20228 238.2
[M+K]+ 556.13162 241.6
[M+H-H2O]+ 500.16572 221.7
[M+HCOO]- 562.16666 249.4
[M+CH3COO]- 576.18231 242.0
[M+Na-2H]- 538.14313 242.3
[M]+ 517.16791 238.9
[M]- 517.16901 238.9
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.