CID 5905311

623936-42-5

Structural Information

Molecular Formula
C25H25N3O2S2
SMILES
CC1=C(C=CC=C1OCC(C)C)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C)C4=CC=CC=C4
InChI
InChI=1S/C25H25N3O2S2/c1-16(2)15-30-21-12-8-11-20(17(21)3)23-18(13-22-24(29)27(4)25(31)32-22)14-28(26-23)19-9-6-5-7-10-19/h5-14,16H,15H2,1-4H3/b22-13-
InChIKey
VHFFEMHUMNPALI-XKZIYDEJSA-N
Compound name
(5Z)-3-methyl-5-[[3-[2-methyl-3-(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

463.13882 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.14610 212.0
[M+Na]+ 486.12804 222.0
[M-H]- 462.13154 222.1
[M+NH4]+ 481.17264 221.8
[M+K]+ 502.10198 213.6
[M+H-H2O]+ 446.13608 204.3
[M+HCOO]- 508.13702 220.7
[M+CH3COO]- 522.15267 220.6
[M+Na-2H]- 484.11349 202.0
[M]+ 463.13827 216.9
[M]- 463.13937 216.9
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.