CID 2778753

175202-50-3

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 143.2
[M+Na]+ 274.03307 153.7
[M+NH4]+ 269.07767 150.7
[M+K]+ 290.00701 141.5
[M-H]- 250.03657 138.5
[M+Na-2H]- 272.01852 146.0
[M]+ 251.04330 143.6
[M]- 251.04440 143.6
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