CID 6186964

623935-78-4

Structural Information

Molecular Formula
C23H19N3O5S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4)OC
InChI
InChI=1S/C23H19N3O5S2/c1-30-17-9-8-14(10-18(17)31-2)21-15(12-26(24-21)16-6-4-3-5-7-16)11-19-22(29)25(13-20(27)28)23(32)33-19/h3-12H,13H2,1-2H3,(H,27,28)/b19-11-
InChIKey
RXMNDEUYTHNCRI-ODLFYWEKSA-N
Compound name
2-[(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.0766 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.08388 212.4
[M+Na]+ 504.06582 221.6
[M-H]- 480.06932 221.5
[M+NH4]+ 499.11042 220.1
[M+K]+ 520.03976 214.5
[M+H-H2O]+ 464.07386 205.3
[M+HCOO]- 526.07480 221.0
[M+CH3COO]- 540.09045 220.5
[M+Na-2H]- 502.05127 204.4
[M]+ 481.07605 218.2
[M]- 481.07715 218.2
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.