CID 38293

2-acetyl-5-nitrothiophene

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC(=O)C1=CC=C(S1)[N+](=O)[O-]
InChI
InChI=1S/C6H5NO3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3H,1H3
InChIKey
CMXUIQITENCDHH-UHFFFAOYSA-N
Compound name
1-(5-nitrothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

170.99901 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.006286 132.8
[M+Na]+ 193.988228 141.1
[M-H]- 169.991734 137.3
[M+NH4]+ 189.032833 154.6
[M+K]+ 209.962168 135.7
[M+H-H2O]+ 153.996270 132.3
[M+HCOO]- 215.997211 154.1
[M+CH3COO]- 230.012861 170.4
[M+Na-2H]- 191.973676 136.3
[M]+ 170.99846142 133.3
[M]- 170.99955858 133.3
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