CID 16429177

623940-55-6

Structural Information

Molecular Formula
C35H43N3O2S2
SMILES
CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=C(C=C(C=C3)OCC=C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C35H43N3O2S2/c1-4-6-7-8-9-10-11-12-13-17-22-37-34(39)32(42-35(37)41)25-28-26-38(29-18-15-14-16-19-29)36-33(28)31-21-20-30(24-27(31)3)40-23-5-2/h5,14-16,18-21,24-26H,2,4,6-13,17,22-23H2,1,3H3/b32-25-
InChIKey
RCOKTURCDKQJBI-MKCFTUBBSA-N
Compound name
(5Z)-3-dodecyl-5-[[3-(2-methyl-4-prop-2-enoxyphenyl)-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

601.27966 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28694 249.7
[M+Na]+ 624.26888 255.6
[M-H]- 600.27238 257.6
[M+NH4]+ 619.31348 253.7
[M+K]+ 640.24282 244.2
[M+H-H2O]+ 584.27692 239.9
[M+HCOO]- 646.27786 256.3
[M+CH3COO]- 660.29351 258.3
[M+Na-2H]- 622.25433 236.4
[M]+ 601.27911 257.1
[M]- 601.28021 257.1
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.