CID 2735263

58157-89-4

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC(=O)C1=CSC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO3S/c1-4(8)5-2-6(7(9)10)11-3-5/h2-3H,1H3
InChIKey
JGXUDXHPIWIXJZ-UHFFFAOYSA-N
Compound name
1-(5-nitrothiophen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

26
Patents

170.99901 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.00629 131.6
[M+Na]+ 193.98823 142.5
[M+NH4]+ 189.03283 140.0
[M+K]+ 209.96217 140.3
[M-H]- 169.99173 133.7
[M+Na-2H]- 191.97368 135.9
[M]+ 170.99846 133.9
[M]- 170.99956 133.9
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