CID 171990239

Fischerazole b

Structural Information

Molecular Formula
C21H31Cl3N2O2S
SMILES
CNC(=O)C1=CSC(=N1)C[C@@H](CCCC[C@@](CCCCCC=C(Cl)Cl)(C=C)O)Cl
InChI
InChI=1S/C21H31Cl3N2O2S/c1-3-21(28,12-8-5-4-6-11-18(23)24)13-9-7-10-16(22)14-19-26-17(15-29-19)20(27)25-2/h3,11,15-16,28H,1,4-10,12-14H2,2H3,(H,25,27)/t16-,21+/m1/s1
InChIKey
AEKLWJYRMMBVSN-IERDGZPVSA-N
Compound name
N-methyl-2-[(2R,7S)-2,14,14-trichloro-7-ethenyl-7-hydroxytetradec-13-enyl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.1172 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.12448 214.5
[M+Na]+ 503.10642 217.4
[M-H]- 479.10992 213.0
[M+NH4]+ 498.15102 224.0
[M+K]+ 519.08036 208.6
[M+H-H2O]+ 463.11446 209.2
[M+HCOO]- 525.11540 210.8
[M+CH3COO]- 539.13105 231.1
[M+Na-2H]- 501.09187 206.9
[M]+ 480.11665 220.7
[M]- 480.11775 220.7
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.