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

32
Patents

192.03574 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.043016 139.0
[M+Na]+ 215.024958 146.8
[M-H]- 191.028464 144.4
[M+NH4]+ 210.069563 159.2
[M+K]+ 230.998898 143.6
[M+H-H2O]+ 175.033000 132.4
[M+HCOO]- 237.033941 161.3
[M+CH3COO]- 251.049591 187.4
[M+Na-2H]- 213.010406 143.2
[M]+ 192.03519142 140.2
[M]- 192.03628858 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