CID 520515

3-acetylphenyl isothiocyanate

Structural Information

Molecular Formula
C9H7NOS
SMILES
CC(=O)C1=CC(=CC=C1)N=C=S
InChI
InChI=1S/C9H7NOS/c1-7(11)8-3-2-4-9(5-8)10-6-12/h2-5H,1H3
InChIKey
RGANVWCPAAIVNN-UHFFFAOYSA-N
Compound name
1-(3-isothiocyanatophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

177.02484 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 136.9
[M+Na]+ 200.01406 149.3
[M+NH4]+ 195.05866 145.8
[M+K]+ 215.98800 140.5
[M-H]- 176.01756 139.9
[M+Na-2H]- 197.99951 143.7
[M]+ 177.02429 139.9
[M]- 177.02539 139.9
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