CID 14795334

3-sulfanylbenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

348
Patents

135.01427 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.021546 128.2
[M+Na]+ 158.003488 140.0
[M-H]- 134.006994 132.9
[M+NH4]+ 153.048093 148.9
[M+K]+ 173.977428 137.0
[M+H-H2O]+ 118.011530 116.9
[M+HCOO]- 180.012471 144.8
[M+CH3COO]- 194.028121 184.8
[M+Na-2H]- 155.988936 133.0
[M]+ 135.01372142 125.0
[M]- 135.01481858 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