CID 69713

704-38-1

Structural Information

Molecular Formula
C9H6OS2
SMILES
C1=CSC(=C1)C(=O)C2=CC=CS2
InChI
InChI=1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
InChIKey
GUTQMBQKTSGBPQ-UHFFFAOYSA-N
Compound name
dithiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1078
Patents

193.98601 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.99329 140.9
[M+Na]+ 216.97523 152.3
[M-H]- 192.97873 149.3
[M+NH4]+ 212.01983 165.0
[M+K]+ 232.94917 148.8
[M+H-H2O]+ 176.98327 136.3
[M+HCOO]- 238.98421 158.8
[M+CH3COO]- 252.99986 155.9
[M+Na-2H]- 214.96068 140.6
[M]+ 193.98546 145.3
[M]- 193.98656 145.3
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