CID 219693

Phenacyl thiocyanate

Structural Information

Molecular Formula
C9H7NOS
SMILES
C1=CC=C(C=C1)C(=O)CSC#N
InChI
InChI=1S/C9H7NOS/c10-7-12-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
DLLVIJACDVJDIP-UHFFFAOYSA-N
Compound name
phenacyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

100
Patents

177.02484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 141.2
[M+Na]+ 200.01406 151.2
[M-H]- 176.01756 145.2
[M+NH4]+ 195.05866 159.8
[M+K]+ 215.98800 148.0
[M+H-H2O]+ 160.02210 129.1
[M+HCOO]- 222.02304 156.6
[M+CH3COO]- 236.03869 190.9
[M+Na-2H]- 197.99951 144.5
[M]+ 177.02429 138.2
[M]- 177.02539 138.2
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