CID 435511

Nsc371189

Structural Information

Molecular Formula
C27H17ClN6S2
SMILES
C1=CC=C(C=C1)N=NC2=C3N(C(=S)N(C2=NC4=CC=CC=C4S3)C5=CC=CC=N5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C27H17ClN6S2/c28-18-13-15-20(16-14-18)33-26-24(32-31-19-8-2-1-3-9-19)25(30-21-10-4-5-11-22(21)36-26)34(27(33)35)23-12-6-7-17-29-23/h1-17H
InChIKey
HAJTVDYXEIIDHM-UHFFFAOYSA-N
Compound name
13-(4-chlorophenyl)-14-phenyldiazenyl-11-pyridin-2-yl-2-thia-9,11,13-triazatricyclo[8.3.1.03,8]tetradeca-1(14),3,5,7,9-pentaene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.06445 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.07173 225.9
[M+Na]+ 547.05367 236.6
[M-H]- 523.05717 235.4
[M+NH4]+ 542.09827 231.0
[M+K]+ 563.02761 231.0
[M+H-H2O]+ 507.06171 213.8
[M+HCOO]- 569.06265 230.8
[M+CH3COO]- 583.07830 232.1
[M+Na-2H]- 545.03912 230.7
[M]+ 524.06390 227.6
[M]- 524.06500 227.6
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.