CID 5906861

Nsc366377

Structural Information

Molecular Formula
C31H26N6S
SMILES
CC1=CC=C(C=C1)N/N=C/2\C3=NC4=CC=CC=C4N=C2N(C(=S)N3C5=CC=C(C=C5)C)C6=CC=CC=C6C
InChI
InChI=1S/C31H26N6S/c1-20-12-16-23(17-13-20)34-35-28-29-32-25-9-5-6-10-26(25)33-30(28)37(27-11-7-4-8-22(27)3)31(38)36(29)24-18-14-21(2)15-19-24/h4-19,34H,1-3H3/b35-28+
InChIKey
FETNEHRCYWHZIM-AWQADKOQSA-N
Compound name
(14E)-11-(2-methylphenyl)-13-(4-methylphenyl)-14-[(4-methylphenyl)hydrazinylidene]-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

514.194 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.20128 239.0
[M+Na]+ 537.18322 250.7
[M-H]- 513.18672 249.7
[M+NH4]+ 532.22782 243.2
[M+K]+ 553.15716 244.5
[M+H-H2O]+ 497.19126 225.8
[M+HCOO]- 559.19220 253.1
[M+CH3COO]- 573.20785 245.6
[M+Na-2H]- 535.16867 243.4
[M]+ 514.19345 241.7
[M]- 514.19455 241.7
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.