CID 20649716

4-[(methylsulfanyl)methyl]benzonitrile

Structural Information

Molecular Formula
C9H9NS
SMILES
CSCC1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H9NS/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5H,7H2,1H3
InChIKey
HBUUNKROVWMKDI-UHFFFAOYSA-N
Compound name
4-(methylsulfanylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

163.04558 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 135.9
[M+Na]+ 186.034798 147.0
[M-H]- 162.038304 140.4
[M+NH4]+ 181.079403 155.7
[M+K]+ 202.008738 143.6
[M+H-H2O]+ 146.042840 124.3
[M+HCOO]- 208.043781 152.0
[M+CH3COO]- 222.059431 190.2
[M+Na-2H]- 184.020246 139.9
[M]+ 163.04503142 133.4
[M]- 163.04612858 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe