CID 171990344

Fischerazole c

Structural Information

Molecular Formula
C21H30Cl4N2OS
SMILES
CNC(=O)C1=CSC(=N1)C[C@@H](CCCCC(CCC[C@@H](CC=C(Cl)Cl)Cl)C=C)Cl
InChI
InChI=1S/C21H30Cl4N2OS/c1-3-15(8-6-10-16(22)11-12-19(24)25)7-4-5-9-17(23)13-20-27-18(14-29-20)21(28)26-2/h3,12,14-17H,1,4-11,13H2,2H3,(H,26,28)/t15?,16-,17+/m0/s1
InChIKey
KLIZKFBIRWGBPO-LRUHZDSUSA-N
Compound name
N-methyl-2-[(2R,11S)-2,11,14,14-tetrachloro-7-ethenyltetradec-13-enyl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.08328 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.09056 214.5
[M+Na]+ 521.07250 216.9
[M-H]- 497.07600 212.9
[M+NH4]+ 516.11710 223.6
[M+K]+ 537.04644 208.6
[M+H-H2O]+ 481.08054 209.5
[M+HCOO]- 543.08148 206.6
[M+CH3COO]- 557.09713 236.7
[M+Na-2H]- 519.05795 203.4
[M]+ 498.08273 219.7
[M]- 498.08383 219.7
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.