CID 371155

Nsc645156

Structural Information

Molecular Formula
C42H30N4O2S2
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)SCC(=O)NC4=CC=CC=C4C5=CC=CC=C5NC(=O)CSC6=C7C=CC=CC7=NC8=CC=CC=C86
InChI
InChI=1S/C42H30N4O2S2/c47-39(25-49-41-29-15-3-9-21-35(29)43-36-22-10-4-16-30(36)41)45-33-19-7-1-13-27(33)28-14-2-8-20-34(28)46-40(48)26-50-42-31-17-5-11-23-37(31)44-38-24-12-6-18-32(38)42/h1-24H,25-26H2,(H,45,47)(H,46,48)
InChIKey
BETMAJSQMCNPGI-UHFFFAOYSA-N
Compound name
2-acridin-9-ylsulfanyl-N-[2-[2-[(2-acridin-9-ylsulfanylacetyl)amino]phenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.181 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.18828 245.3
[M+Na]+ 709.17022 250.6
[M-H]- 685.17372 254.6
[M+NH4]+ 704.21482 244.0
[M+K]+ 725.14416 240.6
[M+H-H2O]+ 669.17826 231.6
[M+HCOO]- 731.17920 251.5
[M+CH3COO]- 745.19485 248.0
[M+Na-2H]- 707.15567 254.2
[M]+ 686.18045 249.3
[M]- 686.18155 249.3
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.