CID 3065405

107888-04-0

Structural Information

Molecular Formula
C23H18ClN3O2S
SMILES
C1=CC=C2C=C(C=CC2=C1)/C(=C\3/C(=O)C(=O)N(C3=S)C4=CC=C(C=C4)Cl)/NCCN
InChI
InChI=1S/C23H18ClN3O2S/c24-17-7-9-18(10-8-17)27-22(29)21(28)19(23(27)30)20(26-12-11-25)16-6-5-14-3-1-2-4-15(14)13-16/h1-10,13,26H,11-12,25H2/b20-19+
InChIKey
MYMJFLNCSFSCMS-FMQUCBEESA-N
Compound name
(4E)-4-[(2-aminoethylamino)-naphthalen-2-ylmethylidene]-1-(4-chlorophenyl)-5-sulfanylidenepyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.0808 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.08808 202.2
[M+Na]+ 458.07002 215.5
[M+NH4]+ 453.11462 209.5
[M+K]+ 474.04396 206.5
[M-H]- 434.07352 208.4
[M+Na-2H]- 456.05547 208.7
[M]+ 435.08025 206.4
[M]- 435.08135 206.4
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.