CID 4739601

5-(4-nitrophenyl)thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C11H7NO3S
SMILES
C1=CC(=CC=C1C2=CC=C(S2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H7NO3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H
InChIKey
JTCFVBWDULLQMJ-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

233.01466 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.021936 149.1
[M+Na]+ 256.003878 157.6
[M-H]- 232.007384 156.8
[M+NH4]+ 251.048483 168.4
[M+K]+ 271.977818 149.9
[M+H-H2O]+ 216.011920 147.3
[M+HCOO]- 278.012861 171.5
[M+CH3COO]- 292.028511 181.5
[M+Na-2H]- 253.989326 153.0
[M]+ 233.01411142 150.0
[M]- 233.01520858 150.0
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