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]+ 248.03760 153.6
[M+Na]+ 270.01954 161.3
[M-H]- 246.02304 161.2
[M+NH4]+ 265.06414 172.2
[M+K]+ 285.99348 153.8
[M+H-H2O]+ 230.02758 151.8
[M+HCOO]- 292.02852 174.6
[M+CH3COO]- 306.04417 185.2
[M+Na-2H]- 268.00499 156.0
[M]+ 247.02977 154.2
[M]- 247.03087 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.