CID 2939290

624724-61-4

Structural Information

Molecular Formula
C25H22FN3O3S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)C5=CC=CC=C5)F
InChI
InChI=1S/C25H22FN3O3S2/c1-31-21-10-9-16(12-20(21)26)23-17(14-29(27-23)18-6-3-2-4-7-18)13-22-24(30)28(25(33)34-22)15-19-8-5-11-32-19/h2-4,6-7,9-10,12-14,19H,5,8,11,15H2,1H3/b22-13-
InChIKey
UEPGJBSHKYHUST-XKZIYDEJSA-N
Compound name
(5Z)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.10867 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.11595 216.3
[M+Na]+ 518.09789 226.6
[M-H]- 494.10139 229.3
[M+NH4]+ 513.14249 225.2
[M+K]+ 534.07183 220.1
[M+H-H2O]+ 478.10593 209.6
[M+HCOO]- 540.10687 224.8
[M+CH3COO]- 554.12252 225.0
[M+Na-2H]- 516.08334 204.7
[M]+ 495.10812 219.2
[M]- 495.10922 219.2
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.