CID 144947

2-cyanophenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

160.00952 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe