CID 72387

Thiarubrine d

Structural Information

Molecular Formula
C13H8OS2
SMILES
CC#CC1=CC=C(SS1)C#CC#CC2CO2
InChI
InChI=1S/C13H8OS2/c1-2-5-12-8-9-13(16-15-12)7-4-3-6-11-10-14-11/h8-9,11H,10H2,1H3
InChIKey
UNABNUQQYPYJEQ-UHFFFAOYSA-N
Compound name
2-[4-(6-prop-1-ynyldithiin-3-yl)buta-1,3-diynyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

244.00166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.00894 164.5
[M+Na]+ 266.99088 180.8
[M-H]- 242.99438 173.2
[M+NH4]+ 262.03548 173.1
[M+K]+ 282.96482 173.4
[M+H-H2O]+ 226.99892 157.1
[M+HCOO]- 288.99986 166.7
[M+CH3COO]- 303.01551 170.8
[M+Na-2H]- 264.97633 164.9
[M]+ 244.00111 161.8
[M]- 244.00221 161.8
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