CID 3684509

624726-22-3

Structural Information

Molecular Formula
C20H16N4O4S2
SMILES
COC(=O)CN1C2=CC=CC=C2C(=C1O)N=NC(=O)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H16N4O4S2/c1-28-17(26)10-24-14-8-4-2-6-12(14)18(19(24)27)23-22-16(25)11-29-20-21-13-7-3-5-9-15(13)30-20/h2-9,27H,10-11H2,1H3
InChIKey
VRSJEKYKGGGNEA-UHFFFAOYSA-N
Compound name
methyl 2-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.0613 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.06858 200.8
[M+Na]+ 463.05052 211.7
[M-H]- 439.05402 209.6
[M+NH4]+ 458.09512 214.6
[M+K]+ 479.02446 206.7
[M+H-H2O]+ 423.05856 194.3
[M+HCOO]- 485.05950 217.2
[M+CH3COO]- 499.07515 211.4
[M+Na-2H]- 461.03597 202.9
[M]+ 440.06075 213.0
[M]- 440.06185 213.0
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.