CID 2560595

70013-40-0

Structural Information

Molecular Formula
C12H9NO3S
SMILES
CC(=O)C1=CC=C(S1)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C12H9NO3S/c1-8(14)11-6-7-12(17-11)9-4-2-3-5-10(9)13(15)16/h2-7H,1H3
InChIKey
LOTZHTNRBWCOJB-UHFFFAOYSA-N
Compound name
1-[5-(2-nitrophenyl)thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.03032 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.037596 153.6
[M+Na]+ 270.019538 161.3
[M-H]- 246.023044 161.2
[M+NH4]+ 265.064143 172.2
[M+K]+ 285.993478 153.8
[M+H-H2O]+ 230.027580 151.8
[M+HCOO]- 292.028521 174.6
[M+CH3COO]- 306.044171 185.2
[M+Na-2H]- 268.004986 156.0
[M]+ 247.02977142 154.2
[M]- 247.03086858 154.2
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

No patent data available for this compound.