CID 393154

Nsc694565

Structural Information

Molecular Formula
C37H24N4O2S4
SMILES
C1=CC=C2C(=C1)C(=O)C(=CN2)SC3=C(C=NC4=CC=CC=C43)SCSC5=C(C6=CC=CC=C6N=C5)SC7=CNC8=CC=CC=C8C7=O
InChI
InChI=1S/C37H24N4O2S4/c42-34-22-9-1-5-13-26(22)38-17-30(34)46-36-24-11-3-7-15-28(24)40-19-32(36)44-21-45-33-20-41-29-16-8-4-12-25(29)37(33)47-31-18-39-27-14-6-2-10-23(27)35(31)43/h1-20H,21H2,(H,38,42)(H,39,43)
InChIKey
VLCKPHNICCKQCR-UHFFFAOYSA-N
Compound name
3-[3-[[4-[(4-oxo-1H-quinolin-3-yl)sulfanyl]quinolin-3-yl]sulfanylmethylsulfanyl]quinolin-4-yl]sulfanyl-1H-quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.0782 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.08548 229.5
[M+Na]+ 707.06742 240.6
[M-H]- 683.07092 233.4
[M+NH4]+ 702.11202 227.5
[M+K]+ 723.04136 226.0
[M+H-H2O]+ 667.07546 221.5
[M+HCOO]- 729.07640 225.3
[M+CH3COO]- 743.09205 232.1
[M+Na-2H]- 705.05287 241.0
[M]+ 684.07765 231.6
[M]- 684.07875 231.6
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.