CID 16429174

623940-51-2

Structural Information

Molecular Formula
C31H37N3OS2
SMILES
CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C31H37N3OS2/c1-2-3-4-5-6-7-8-9-10-17-22-33-30(35)28(37-31(33)36)23-26-24-34(27-20-15-12-16-21-27)32-29(26)25-18-13-11-14-19-25/h11-16,18-21,23-24H,2-10,17,22H2,1H3/b28-23-
InChIKey
LJWPRMNTEYOREB-NFFVHWSESA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2378 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.24508 230.8
[M+Na]+ 554.22702 243.0
[M+NH4]+ 549.27162 236.9
[M+K]+ 570.20096 231.8
[M-H]- 530.23052 236.6
[M+Na-2H]- 552.21247 236.4
[M]+ 531.23725 235.1
[M]- 531.23835 235.1
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.