CID 78281

5-nitrothiophene-2-carboxaldehyde

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

17
References

696
Patents

156.98337 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.99065 128.2
[M+Na]+ 179.97259 137.2
[M-H]- 155.97609 132.8
[M+NH4]+ 175.01719 150.6
[M+K]+ 195.94653 131.6
[M+H-H2O]+ 139.98063 127.8
[M+HCOO]- 201.98157 150.9
[M+CH3COO]- 215.99722 166.7
[M+Na-2H]- 177.95804 133.2
[M]+ 156.98282 128.9
[M]- 156.98392 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