CID 144730

75428-45-4

Structural Information

Molecular Formula
C5H3NO3S
SMILES
C1=C(SC=C1C=O)[N+](=O)[O-]
InChI
InChI=1S/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H
InChIKey
JYVNBTUBCTXNBI-UHFFFAOYSA-N
Compound name
5-nitrothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

213
Patents

156.98337 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.990646 128.2
[M+Na]+ 179.972588 137.2
[M-H]- 155.976094 132.8
[M+NH4]+ 175.017193 150.6
[M+K]+ 195.946528 131.6
[M+H-H2O]+ 139.980630 127.8
[M+HCOO]- 201.981571 150.9
[M+CH3COO]- 215.997221 166.7
[M+Na-2H]- 177.958036 133.2
[M]+ 156.98282142 128.9
[M]- 156.98391858 128.9
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