CID 6442699

Thiarubrine c, (e)-

Structural Information

Molecular Formula
C13H10S2
SMILES
CC#CC1=CC=C(SS1)C#C/C=C/C=C
InChI
InChI=1S/C13H10S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,5-6,10-11H,1H2,2H3/b6-5+
InChIKey
VWFQWQAMVFRICV-AATRIKPKSA-N
Compound name
3-[(3E)-hexa-3,5-dien-1-ynyl]-6-prop-1-ynyldithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

230.0224 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.02968 170.3
[M+Na]+ 253.01162 181.7
[M-H]- 229.01512 174.5
[M+NH4]+ 248.05622 183.5
[M+K]+ 268.98556 175.5
[M+H-H2O]+ 213.01966 157.3
[M+HCOO]- 275.02060 172.3
[M+CH3COO]- 289.03625 211.3
[M+Na-2H]- 250.99707 167.4
[M]+ 230.02185 162.9
[M]- 230.02295 162.9
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