CID 72386

Thiarubrine a

Structural Information

Molecular Formula
C13H8S2
SMILES
CC#CC1=CC=C(SS1)C#CC#CC=C
InChI
InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3
InChIKey
XZHCLKKXXPKULI-UHFFFAOYSA-N
Compound name
3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

25
Patents

228.00674 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.01402 177.3
[M+Na]+ 250.99596 187.0
[M-H]- 226.99946 182.4
[M+NH4]+ 246.04056 185.8
[M+K]+ 266.96990 182.5
[M+H-H2O]+ 211.00400 166.4
[M+HCOO]- 273.00494 176.4
[M+CH3COO]- 287.02059 180.6
[M+Na-2H]- 248.98141 173.5
[M]+ 228.00619 170.4
[M]- 228.00729 170.4
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

patents stripe