CID 9571219

Nsc366382

Structural Information

Molecular Formula
C29H23N7S
SMILES
CC1=CC=C(C=C1)N/N=C\2/C3=NC4=CC=CC=C4N=C2N(C(=S)N3C5=CC=CC=C5C)C6=CC=CC=N6
InChI
InChI=1S/C29H23N7S/c1-19-14-16-21(17-15-19)33-34-26-27-31-22-10-4-5-11-23(22)32-28(26)36(25-13-7-8-18-30-25)29(37)35(27)24-12-6-3-9-20(24)2/h3-18,33H,1-2H3/b34-26-
InChIKey
UPENZNAXRPVKGP-CLIDGEQKSA-N
Compound name
(14Z)-11-(2-methylphenyl)-14-[(4-methylphenyl)hydrazinylidene]-13-pyridin-2-yl-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

501.17355 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.18083 233.2
[M+Na]+ 524.16277 245.3
[M-H]- 500.16627 242.8
[M+NH4]+ 519.20737 236.5
[M+K]+ 540.13671 238.7
[M+H-H2O]+ 484.17081 219.4
[M+HCOO]- 546.17175 246.9
[M+CH3COO]- 560.18740 239.8
[M+Na-2H]- 522.14822 239.6
[M]+ 501.17300 235.4
[M]- 501.17410 235.4
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.