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

13
Patents

251.04385 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.05113 160.0
[M+Na]+ 274.03307 173.4
[M-H]- 250.03657 165.6
[M+NH4]+ 269.07767 181.7
[M+K]+ 290.00701 167.3
[M+H-H2O]+ 234.04111 150.5
[M+HCOO]- 296.04205 168.4
[M+CH3COO]- 310.05770 204.2
[M+Na-2H]- 272.01852 160.0
[M]+ 251.04330 159.1
[M]- 251.04440 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