CID 44152963

108797-81-5

Structural Information

Molecular Formula
C22H19N3O3S2
SMILES
CCN\1C2=CC=CC=C2S/C1=C\C=C\3/C(=O)N(C(=S)N3CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3O3S2/c1-2-23-16-10-6-7-11-18(16)30-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(29)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)/b17-12+,19-13-
InChIKey
LEAZYOYKOSRJQJ-RRHLHDAOSA-N
Compound name
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

437.0868 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.09408 204.7
[M+Na]+ 460.07602 213.9
[M-H]- 436.07952 210.6
[M+NH4]+ 455.12062 215.5
[M+K]+ 476.04996 205.3
[M+H-H2O]+ 420.08406 198.6
[M+HCOO]- 482.08500 210.4
[M+CH3COO]- 496.10065 212.5
[M+Na-2H]- 458.06147 196.8
[M]+ 437.08625 206.6
[M]- 437.08735 206.6
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.