CID 57692143

3,5-dimethyl-4-sulfanylbenzonitrile

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC(=CC(=C1S)C)C#N
InChI
InChI=1S/C9H9NS/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
InChIKey
DAAXFTQEAZFNEK-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

163.04558 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 128.2
[M+Na]+ 186.03480 141.6
[M+NH4]+ 181.07940 134.7
[M+K]+ 202.00874 130.3
[M-H]- 162.03830 124.4
[M+Na-2H]- 184.02025 133.0
[M]+ 163.04503 128.8
[M]- 163.04613 128.8
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