CID 2778753

6,6-dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile

Structural Information

Molecular Formula
C12H13NOS2
SMILES
CC1(CC2=C(SC(=C2C(=O)C1)SC)C#N)C
InChI
InChI=1S/C12H13NOS2/c1-12(2)4-7-9(6-13)16-11(15-3)10(7)8(14)5-12/h4-5H2,1-3H3
InChIKey
REHLIMHCZVPSPB-UHFFFAOYSA-N
Compound name
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

251.04385 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.051126 160.0
[M+Na]+ 274.033068 173.4
[M-H]- 250.036574 165.6
[M+NH4]+ 269.077673 181.7
[M+K]+ 290.007008 167.3
[M+H-H2O]+ 234.041110 150.5
[M+HCOO]- 296.042051 168.4
[M+CH3COO]- 310.057701 204.2
[M+Na-2H]- 272.018516 160.0
[M]+ 251.04330142 159.1
[M]- 251.04439858 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe