CID 10855633

4-(sulfanylmethyl)benzonitrile

Structural Information

Molecular Formula
C8H7NS
SMILES
C1=CC(=CC=C1CS)C#N
InChI
InChI=1S/C8H7NS/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
InChIKey
NZKAHCXIOQIGCS-UHFFFAOYSA-N
Compound name
4-(sulfanylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79
Patents

149.02992 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 125.9
[M+Na]+ 172.01914 138.9
[M+NH4]+ 167.06374 132.6
[M+K]+ 187.99308 127.3
[M-H]- 148.02264 122.1
[M+Na-2H]- 170.00459 131.3
[M]+ 149.02937 126.4
[M]- 149.03047 126.4
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