CID 2060657

623936-17-4

Structural Information

Molecular Formula
C24H20FN3O3S2
SMILES
CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)O)C4=CC=CC=C4)F
InChI
InChI=1S/C24H20FN3O3S2/c1-15-9-10-16(12-19(15)25)22-17(14-28(26-22)18-6-3-2-4-7-18)13-20-23(31)27(24(32)33-20)11-5-8-21(29)30/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,29,30)/b20-13-
InChIKey
XXUURAUUYKPZNZ-MOSHPQCFSA-N
Compound name
4-[(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.09302 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.10030 212.7
[M+Na]+ 504.08224 222.4
[M-H]- 480.08574 220.2
[M+NH4]+ 499.12684 220.7
[M+K]+ 520.05618 213.1
[M+H-H2O]+ 464.09028 204.6
[M+HCOO]- 526.09122 219.5
[M+CH3COO]- 540.10687 220.3
[M+Na-2H]- 502.06769 202.9
[M]+ 481.09247 215.3
[M]- 481.09357 215.3
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.