CID 822986

1-[(2-nitrophenyl)sulfanyl]propan-2-one

Structural Information

Molecular Formula
C9H9NO3S
SMILES
CC(=O)CSC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C9H9NO3S/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
InChIKey
AGNNBHMFRWKZDG-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

211.03032 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03760 140.8
[M+Na]+ 234.01954 153.2
[M+NH4]+ 229.06414 149.1
[M+K]+ 249.99348 148.2
[M-H]- 210.02304 143.9
[M+Na-2H]- 232.00499 146.6
[M]+ 211.02977 143.8
[M]- 211.03087 143.8
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