CID 3065412

3-(((2-aminoethyl)amino)-2-naphthylmethylene)-n-phenyl-4-thiooxalacetimide hydrochloride

Structural Information

Molecular Formula
C23H19N3O2S
SMILES
C1=CC=C(C=C1)N2C(=O)C(=O)/C(=C(/C3=CC4=CC=CC=C4C=C3)\NCCN)/C2=S
InChI
InChI=1S/C23H19N3O2S/c24-12-13-25-20(17-11-10-15-6-4-5-7-16(15)14-17)19-21(27)22(28)26(23(19)29)18-8-2-1-3-9-18/h1-11,14,25H,12-13,24H2/b20-19+
InChIKey
FYTYUVOPEZXNPE-FMQUCBEESA-N
Compound name
(4E)-4-[(2-aminoethylamino)-naphthalen-2-ylmethylidene]-1-phenyl-5-sulfanylidenepyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.1198 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12708 195.7
[M+Na]+ 424.10902 202.7
[M-H]- 400.11252 204.5
[M+NH4]+ 419.15362 207.6
[M+K]+ 440.08296 194.4
[M+H-H2O]+ 384.11706 186.9
[M+HCOO]- 446.11800 211.3
[M+CH3COO]- 460.13365 204.6
[M+Na-2H]- 422.09447 193.8
[M]+ 401.11925 194.2
[M]- 401.12035 194.2
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.