CID 17626

4-cyanophenyl isothiocyanate

Structural Information

Molecular Formula
C8H4N2S
SMILES
C1=CC(=CC=C1C#N)N=C=S
InChI
InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKey
DZFKAXLNKZXNHD-UHFFFAOYSA-N
Compound name
4-isothiocyanatobenzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

538
Patents

160.00952 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01680 131.5
[M+Na]+ 182.99874 143.8
[M+NH4]+ 178.04334 137.5
[M+K]+ 198.97268 132.0
[M-H]- 159.00224 127.8
[M+Na-2H]- 180.98419 136.6
[M]+ 160.00897 131.8
[M]- 160.01007 131.8
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