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

3
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 142.4
[M+Na]+ 234.01954 149.2
[M-H]- 210.02304 146.3
[M+NH4]+ 229.06414 160.6
[M+K]+ 249.99348 142.7
[M+H-H2O]+ 194.02758 140.8
[M+HCOO]- 256.02852 162.0
[M+CH3COO]- 270.04417 179.4
[M+Na-2H]- 232.00499 146.5
[M]+ 211.02977 143.2
[M]- 211.03087 143.2
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