CID 1986803

955888-88-7

Structural Information

Molecular Formula
C25H21N3O4S2
SMILES
CC1=C(C=CC(=C1)OCC=C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C25H21N3O4S2/c1-3-11-32-19-9-10-20(16(2)12-19)23-17(14-28(26-23)18-7-5-4-6-8-18)13-21-24(31)27(15-22(29)30)25(33)34-21/h3-10,12-14H,1,11,15H2,2H3,(H,29,30)/b21-13-
InChIKey
IVNXXOTTZGIDPO-BKUYFWCQSA-N
Compound name
2-[(5Z)-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-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

491.09735 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.10463 217.5
[M+Na]+ 514.08657 226.5
[M-H]- 490.09007 226.2
[M+NH4]+ 509.13117 224.9
[M+K]+ 530.06051 217.7
[M+H-H2O]+ 474.09461 210.2
[M+HCOO]- 536.09555 225.3
[M+CH3COO]- 550.11120 225.0
[M+Na-2H]- 512.07202 208.1
[M]+ 491.09680 221.8
[M]- 491.09790 221.8
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.