CID 2760087

2-(4-(methylthio)phenyl)acetonitrile

Structural Information

Molecular Formula
C9H9NS
SMILES
CSC1=CC=C(C=C1)CC#N
InChI
InChI=1S/C9H9NS/c1-11-9-4-2-8(3-5-9)6-7-10/h2-5H,6H2,1H3
InChIKey
BBPATOFBGJZMJM-UHFFFAOYSA-N
Compound name
2-(4-methylsulfanylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

163.04558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 135.9
[M+Na]+ 186.03480 147.0
[M-H]- 162.03830 140.4
[M+NH4]+ 181.07940 155.7
[M+K]+ 202.00874 143.6
[M+H-H2O]+ 146.04284 124.3
[M+HCOO]- 208.04378 152.0
[M+CH3COO]- 222.05943 190.2
[M+Na-2H]- 184.02025 139.9
[M]+ 163.04503 133.4
[M]- 163.04613 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