CID 76578

3-cyanophenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

279
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 136.7
[M+Na]+ 182.99874 148.1
[M-H]- 159.00224 142.3
[M+NH4]+ 178.04334 156.6
[M+K]+ 198.97268 144.6
[M+H-H2O]+ 143.00678 124.5
[M+HCOO]- 205.00772 155.3
[M+CH3COO]- 219.02337 191.9
[M+Na-2H]- 180.98419 141.4
[M]+ 160.00897 133.3
[M]- 160.01007 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe