CID 68284

Benzoyl isothiocyanate

Structural Information

Molecular Formula
C8H5NOS
SMILES
C1=CC=C(C=C1)C(=O)N=C=S
InChI
InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
InChIKey
CPEKAXYCDKETEN-UHFFFAOYSA-N
Compound name
benzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

6917
Patents

163.00919 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.016466 130.7
[M+Na]+ 185.998408 139.1
[M-H]- 162.001914 136.2
[M+NH4]+ 181.043013 152.2
[M+K]+ 201.972348 136.4
[M+H-H2O]+ 146.006450 124.7
[M+HCOO]- 208.007391 152.6
[M+CH3COO]- 222.023041 178.4
[M+Na-2H]- 183.983856 135.7
[M]+ 163.00864142 132.1
[M]- 163.00973858 132.1
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