CID 5938313

623935-34-2

Structural Information

Molecular Formula
C27H29N3O2S2
SMILES
CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)CC)C4=CC=CC=C4
InChI
InChI=1S/C27H29N3O2S2/c1-4-6-16-32-23-14-12-20(13-15-23)25-21(18-29(28-25)22-10-8-7-9-11-22)17-24-26(31)30(19(3)5-2)27(33)34-24/h7-15,17-19H,4-6,16H2,1-3H3/b24-17-
InChIKey
XVCGQDGSYJEWGT-ULJHMMPZSA-N
Compound name
(5Z)-3-butan-2-yl-5-[[3-(4-butoxyphenyl)-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

491.1701 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.17738 218.3
[M+Na]+ 514.15932 230.8
[M+NH4]+ 509.20392 224.5
[M+K]+ 530.13326 222.0
[M-H]- 490.16282 223.8
[M+Na-2H]- 512.14477 224.0
[M]+ 491.16955 222.5
[M]- 491.17065 222.5
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.