CID 13213856

2-(ethylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C9H9NS
SMILES
CCSC1=CC=CC=C1C#N
InChI
InChI=1S/C9H9NS/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
InChIKey
BFLMZPFXXUVDMO-UHFFFAOYSA-N
Compound name
2-ethylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
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 129.9
[M+Na]+ 186.03480 142.7
[M+NH4]+ 181.07940 136.4
[M+K]+ 202.00874 130.9
[M-H]- 162.03830 126.0
[M+Na-2H]- 184.02025 135.0
[M]+ 163.04503 130.4
[M]- 163.04613 130.4
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