CID 3038002

Benzamide, n-acetylthio-

Structural Information

Molecular Formula
C9H9NOS
SMILES
CC(=O)NC(=S)C1=CC=CC=C1
InChI
InChI=1S/C9H9NOS/c1-7(11)10-9(12)8-5-3-2-4-6-8/h2-6H,1H3,(H,10,11,12)
InChIKey
ILRCQDKJLFSVDX-UHFFFAOYSA-N
Compound name
N-(benzenecarbonothioyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

179.04048 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 137.0
[M+Na]+ 202.029698 143.8
[M-H]- 178.033204 140.8
[M+NH4]+ 197.074303 157.1
[M+K]+ 218.003638 141.0
[M+H-H2O]+ 162.037740 131.0
[M+HCOO]- 224.038681 155.7
[M+CH3COO]- 238.054331 180.5
[M+Na-2H]- 200.015146 139.9
[M]+ 179.03993142 136.9
[M]- 179.04102858 136.9
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