CID 585058

4-thiobenzonitrile

Structural Information

Molecular Formula
C7H5NS
SMILES
C1=CC(=CC=C1C#N)S
InChI
InChI=1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
InChIKey
MVPUXVBBHWUOFS-UHFFFAOYSA-N
Compound name
4-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1389
Patents

135.01427 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.02155 128.2
[M+Na]+ 158.00349 140.0
[M-H]- 134.00699 132.9
[M+NH4]+ 153.04809 148.9
[M+K]+ 173.97743 137.0
[M+H-H2O]+ 118.01153 116.9
[M+HCOO]- 180.01247 144.8
[M+CH3COO]- 194.02812 184.8
[M+Na-2H]- 155.98894 133.0
[M]+ 135.01372 125.0
[M]- 135.01482 125.0
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