CID 13791174

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

Structural Information

Molecular Formula
C11H7NO3S
SMILES
C1=CC=C(C(=C1)C2=CC=C(S2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C11H7NO3S/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H
InChIKey
XATOZQNAFCDQPC-UHFFFAOYSA-N
Compound name
5-(2-nitrophenyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

patents stripe