CID 139591222

Trichothiazole a

Structural Information

Molecular Formula
C17H21Cl2NS
SMILES
C#CCCCCCC1=NC(=CS1)CC/C(=C\Cl)/C/C=C/Cl
InChI
InChI=1S/C17H21Cl2NS/c1-2-3-4-5-6-9-17-20-16(14-21-17)11-10-15(13-19)8-7-12-18/h1,7,12-14H,3-6,8-11H2/b12-7+,15-13-
InChIKey
RRELOQVRCVAZDA-HMHGSNSKSA-N
Compound name
4-[(E,3E)-6-chloro-3-(chloromethylidene)hex-5-enyl]-2-hept-6-ynyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.07718 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08446 181.8
[M+Na]+ 364.06640 191.7
[M-H]- 340.06990 182.0
[M+NH4]+ 359.11100 196.3
[M+K]+ 380.04034 182.2
[M+H-H2O]+ 324.07444 169.9
[M+HCOO]- 386.07538 183.7
[M+CH3COO]- 400.09103 212.4
[M+Na-2H]- 362.05185 176.9
[M]+ 341.07663 182.2
[M]- 341.07773 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.