CID 1983748

623934-84-9

Structural Information

Molecular Formula
C27H29N3O2S2
SMILES
CCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C27H29N3O2S2/c1-5-13-29-26(31)24(34-27(29)33)15-21-16-30(22-9-7-6-8-10-22)28-25(21)20-11-12-23(19(4)14-20)32-17-18(2)3/h6-12,14-16,18H,5,13,17H2,1-4H3/b24-15-
InChIKey
OZYZUYBXZCEWHP-IWIPYMOSSA-N
Compound name
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-propyl-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 219.6
[M+Na]+ 514.15932 232.3
[M+NH4]+ 509.20392 225.7
[M+K]+ 530.13326 223.7
[M-H]- 490.16282 225.1
[M+Na-2H]- 512.14477 224.9
[M]+ 491.16955 223.9
[M]- 491.17065 223.9
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.