CID 564844

1-(4-nitrophenyl)-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1=CN(C(=C1)C=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H8N2O3/c14-8-11-2-1-7-12(11)9-3-5-10(6-4-9)13(15)16/h1-8H
InChIKey
HAWFRXCIWBFGHH-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)pyrrole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

216.0535 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06078 144.3
[M+Na]+ 239.04272 152.6
[M-H]- 215.04622 150.5
[M+NH4]+ 234.08732 162.3
[M+K]+ 255.01666 145.7
[M+H-H2O]+ 199.05076 141.5
[M+HCOO]- 261.05170 170.7
[M+CH3COO]- 275.06735 180.3
[M+Na-2H]- 237.02817 151.5
[M]+ 216.05295 143.8
[M]- 216.05405 143.8
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