CID 18444

N-(3-isothiocyanatophenyl)acetamide

Structural Information

Molecular Formula
C9H8N2OS
SMILES
CC(=O)NC1=CC(=CC=C1)N=C=S
InChI
InChI=1S/C9H8N2OS/c1-7(12)11-9-4-2-3-8(5-9)10-6-13/h2-5H,1H3,(H,11,12)
InChIKey
HLWVGQKSSIHUAX-UHFFFAOYSA-N
Compound name
N-(3-isothiocyanatophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

39
Patents

192.03574 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04302 141.0
[M+Na]+ 215.02496 152.0
[M+NH4]+ 210.06956 149.3
[M+K]+ 230.99890 143.6
[M-H]- 191.02846 144.1
[M+Na-2H]- 213.01041 147.5
[M]+ 192.03519 143.7
[M]- 192.03629 143.7
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