CID 43514632

3-cyanobenzoyl isothiocyanate

Structural Information

Molecular Formula
C9H4N2OS
SMILES
C1=CC(=CC(=C1)C(=O)N=C=S)C#N
InChI
InChI=1S/C9H4N2OS/c10-5-7-2-1-3-8(4-7)9(12)11-6-13/h1-4H
InChIKey
OVKTYQBGGSXELC-UHFFFAOYSA-N
Compound name
3-cyanobenzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

188.00444 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01172 145.5
[M+Na]+ 210.99366 156.3
[M-H]- 186.99716 150.9
[M+NH4]+ 206.03826 164.2
[M+K]+ 226.96760 152.9
[M+H-H2O]+ 171.00170 132.9
[M+HCOO]- 233.00264 163.2
[M+CH3COO]- 247.01829 195.8
[M+Na-2H]- 208.97911 148.6
[M]+ 188.00389 142.3
[M]- 188.00499 142.3
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