CID 590960

4-(methylthio)benzonitrile

Structural Information

Molecular Formula
C8H7NS
SMILES
CSC1=CC=C(C=C1)C#N
InChI
InChI=1S/C8H7NS/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
InChIKey
RPVGEEHGKIFQFO-UHFFFAOYSA-N
Compound name
4-methylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

546
Patents

149.02992 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.037196 132.1
[M+Na]+ 172.019138 143.5
[M-H]- 148.022644 136.6
[M+NH4]+ 167.063743 152.3
[M+K]+ 187.993078 140.3
[M+H-H2O]+ 132.027180 120.6
[M+HCOO]- 194.028121 148.4
[M+CH3COO]- 208.043771 187.5
[M+Na-2H]- 170.004586 136.5
[M]+ 149.02937142 129.2
[M]- 149.03046858 129.2
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