CID 213216

25784-85-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe