CID 225127

5429-79-8

Structural Information

Molecular Formula
C22H18N4O2S2
SMILES
CC(=O)NC1=C2C=CC=NC2=C(C=C1)SSC3=C4C(=C(C=C3)NC(=O)C)C=CC=N4
InChI
InChI=1S/C22H18N4O2S2/c1-13(27)25-17-7-9-19(21-15(17)5-3-11-23-21)29-30-20-10-8-18(26-14(2)28)16-6-4-12-24-22(16)20/h3-12H,1-2H3,(H,25,27)(H,26,28)
InChIKey
LYGZMDVWKAIUNL-UHFFFAOYSA-N
Compound name
N-[8-[(5-acetamidoquinolin-8-yl)disulfanyl]quinolin-5-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

434.08713 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09441 194.7
[M+Na]+ 457.07635 203.0
[M-H]- 433.07985 199.7
[M+NH4]+ 452.12095 203.7
[M+K]+ 473.05029 194.8
[M+H-H2O]+ 417.08439 185.7
[M+HCOO]- 479.08533 204.8
[M+CH3COO]- 493.10098 202.8
[M+Na-2H]- 455.06180 200.4
[M]+ 434.08658 199.8
[M]- 434.08768 199.8
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

patents stripe