CID 135429901

Nsc366378

Structural Information

Molecular Formula
C31H26N6O2S
SMILES
CC1=CC=CC=C1N2C3=C(C(=NC4=CC=CC=C4N3)N(C2=S)C5=CC=CC=C5OC)N=NC6=CC=CC=C6OC
InChI
InChI=1S/C31H26N6O2S/c1-20-12-4-8-16-24(20)36-29-28(35-34-23-15-7-10-18-26(23)38-2)30(33-22-14-6-5-13-21(22)32-29)37(31(36)40)25-17-9-11-19-27(25)39-3/h4-19,32H,1-3H3
InChIKey
ORLOCBLRGSDJFB-UHFFFAOYSA-N
Compound name
13-(2-methoxyphenyl)-14-[(2-methoxyphenyl)diazenyl]-11-(2-methylphenyl)-2,9,11,13-tetrazatricyclo[8.3.1.03,8]tetradeca-1,3,5,7,10(14)-pentaene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1838 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.19108 241.9
[M+Na]+ 569.17302 250.0
[M-H]- 545.17652 251.5
[M+NH4]+ 564.21762 244.1
[M+K]+ 585.14696 246.0
[M+H-H2O]+ 529.18106 228.0
[M+HCOO]- 591.18200 252.6
[M+CH3COO]- 605.19765 246.9
[M+Na-2H]- 567.15847 244.6
[M]+ 546.18325 243.2
[M]- 546.18435 243.2
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.