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

40
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 139.0
[M+Na]+ 215.02496 146.8
[M-H]- 191.02846 144.4
[M+NH4]+ 210.06956 159.2
[M+K]+ 230.99890 143.6
[M+H-H2O]+ 175.03300 132.4
[M+HCOO]- 237.03394 161.3
[M+CH3COO]- 251.04959 187.4
[M+Na-2H]- 213.01041 143.2
[M]+ 192.03519 140.2
[M]- 192.03629 140.2
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