CID 1985927

623934-73-6

Structural Information

Molecular Formula
C30H27N3O3S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)OC)C5=CC=CC=C5)C
InChI
InChI=1S/C30H27N3O3S2/c1-4-36-26-15-12-22(16-20(26)2)28-23(19-33(31-28)24-8-6-5-7-9-24)17-27-29(34)32(30(37)38-27)18-21-10-13-25(35-3)14-11-21/h5-17,19H,4,18H2,1-3H3/b27-17-
InChIKey
RKBCATLZIOMHKJ-PKAZHMFMSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1494 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.15668 232.1
[M+Na]+ 564.13862 241.9
[M-H]- 540.14212 245.0
[M+NH4]+ 559.18322 238.3
[M+K]+ 580.11256 232.6
[M+H-H2O]+ 524.14666 223.1
[M+HCOO]- 586.14760 241.7
[M+CH3COO]- 600.16325 239.5
[M+Na-2H]- 562.12407 222.5
[M]+ 541.14885 238.0
[M]- 541.14995 238.0
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.