CID 1977754

624724-21-6

Structural Information

Molecular Formula
C27H29N3O3S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCOC)C4=CC=CC=C4)OCC(C)C
InChI
InChI=1S/C27H29N3O3S2/c1-18(2)17-33-23-11-10-20(14-19(23)3)25-21(16-30(28-25)22-8-6-5-7-9-22)15-24-26(31)29(12-13-32-4)27(34)35-24/h5-11,14-16,18H,12-13,17H2,1-4H3/b24-15-
InChIKey
SXJKSROZNQNTCU-IWIPYMOSSA-N
Compound name
(5Z)-3-(2-methoxyethyl)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.16504 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.17232 222.7
[M+Na]+ 530.15426 234.9
[M+NH4]+ 525.19886 228.2
[M+K]+ 546.12820 226.9
[M-H]- 506.15776 227.8
[M+Na-2H]- 528.13971 227.7
[M]+ 507.16449 226.7
[M]- 507.16559 226.7
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.