CID 3004559

Nsc658339

Structural Information

Molecular Formula
C17H18N4O5S
SMILES
CCOC(=O)C(=CNC(=S)N=NC1=C(NC2=CC=CC=C21)O)C(=O)OCC
InChI
InChI=1S/C17H18N4O5S/c1-3-25-15(23)11(16(24)26-4-2)9-18-17(27)21-20-13-10-7-5-6-8-12(10)19-14(13)22/h5-9,19,22H,3-4H2,1-2H3,(H,18,27)
InChIKey
SSLUKVMIVJNHKM-UHFFFAOYSA-N
Compound name
diethyl 2-[[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0998 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10708 190.1
[M+Na]+ 413.08902 195.0
[M-H]- 389.09252 193.3
[M+NH4]+ 408.13362 202.3
[M+K]+ 429.06296 191.9
[M+H-H2O]+ 373.09706 182.1
[M+HCOO]- 435.09800 208.3
[M+CH3COO]- 449.11365 222.5
[M+Na-2H]- 411.07447 190.2
[M]+ 390.09925 195.8
[M]- 390.10035 195.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.