CID 9588925

161806-27-5

Structural Information

Molecular Formula
C19H14N4O4S
SMILES
C1C(=O)N(C(=S)N(C1=O)/N=C/C2=CC=CO2)C(=O)CC3=CNC4=CC=CC=C43
InChI
InChI=1S/C19H14N4O4S/c24-16(8-12-10-20-15-6-2-1-5-14(12)15)22-17(25)9-18(26)23(19(22)28)21-11-13-4-3-7-27-13/h1-7,10-11,20H,8-9H2/b21-11+
InChIKey
LQAZNOWGAGTOSY-SRZZPIQSSA-N
Compound name
1-[(E)-furan-2-ylmethylideneamino]-3-[2-(1H-indol-3-yl)acetyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.07358 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.080856 192.2
[M+Na]+ 417.062798 202.0
[M-H]- 393.066304 201.1
[M+NH4]+ 412.107403 203.0
[M+K]+ 433.036738 196.8
[M+H-H2O]+ 377.070840 184.5
[M+HCOO]- 439.071781 207.1
[M+CH3COO]- 453.087431 202.3
[M+Na-2H]- 415.048246 189.7
[M]+ 394.07303142 195.6
[M]- 394.07412858 195.6
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.